 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Mn_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Mn_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3872.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3875.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Use, reproduction and disclosure by the US Government is
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Mn_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Mn                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         25           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Mn   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Mn   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Mn   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Mn   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Mn   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Mn   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Mn   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Mn   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Mn   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Mn   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.655634   -2.782877    1.543922
      2          6           0       -3.757307   -3.571963    0.552506
      3          6           0       -2.417928   -2.920599    0.366837
      4          6           0       -1.912062   -2.157035   -0.671622
      5          7           0       -1.424568   -2.894750    1.359309
      6          6           0       -0.376822   -2.131031    0.917865
      7          7           0       -0.646526   -1.658501   -0.311111
      8          6           0       -3.198315    4.055659    1.779510
      9          6           0       -2.756804    4.243712    0.302888
     10          6           0       -1.604181    3.352720   -0.059186
     11          6           0       -1.546077    2.154795   -0.751128
     12          7           0       -0.291018    3.583222    0.381260
     13          6           0        0.504920    2.549381   -0.034816
     14          7           0       -0.231639    1.657183   -0.717036
     15          6           0        3.880457   -0.001145    3.132783
     16          6           0        4.747859   -0.335932    1.898007
     17          6           0        3.930338   -0.401063    0.636714
     18          6           0        2.581772   -0.180426    0.423029
     19          7           0        4.440778   -0.724377   -0.630221
     20          6           0        3.419225   -0.693098   -1.546863
     21          7           0        2.272226   -0.365031   -0.936052
     22          1           0       -5.635442   -3.266733    1.632645
     23          1           0       -4.811576   -1.757470    1.196964
     24          1           0       -4.213148   -2.742806    2.548618
     25          1           0       -4.246038   -3.619536   -0.426092
     26          1           0       -3.641311   -4.608225    0.900602
     27          1           0       -2.366408   -1.960802   -1.634338
     28          1           0       -1.472904   -3.373350    2.250059
     29          1           0        0.526602   -1.967557    1.481239
     30          1           0       -3.494372    3.016975    1.967458
     31          1           0       -4.054441    4.701830    2.005615
     32          1           0       -2.392340    4.312497    2.479512
     33          1           0       -3.595005    4.009140   -0.362038
     34          1           0       -2.500393    5.297205    0.122828
     35          1           0       -2.325133    1.653557   -1.306294
     36          1           0        0.018994    4.394274    0.901900
     37          1           0        1.565442    2.492676    0.146212
     38          1           0        3.389832    0.973941    3.024297
     39          1           0        3.110690   -0.764975    3.298096
     40          1           0        4.506069    0.040066    4.030564
     41          1           0        5.257413   -1.296948    2.059633
     42          1           0        5.538258    0.421186    1.790728
     43          1           0        1.830885    0.099123    1.142726
     44          1           0        5.407318   -0.946901   -0.837742
     45          1           0        3.541335   -0.905167   -2.597074
     46          8           0       -0.565372   -0.304829   -3.229899
     47          1           0       -0.326243   -0.850362   -3.997785
     48          1           0       -1.584889    0.049876   -3.264106
     49         25           0        0.264735   -0.209347   -1.507230
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2024671      0.1604560      0.1221561
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2112.1305539207 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   51918.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.35D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did    10 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.32266442     A.U. after   68 cycles
            NFock= 68  Conv=0.89D-08     -V/T= 2.0511
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1552 S= 0.6854
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1552,   after     0.7518

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.46993 -14.62066 -14.61893 -14.61697 -14.59426
 Alpha  occ. eigenvalues --  -14.59347 -14.58874 -10.49792 -10.49577 -10.49521
 Alpha  occ. eigenvalues --  -10.46309 -10.46266 -10.46196 -10.44345 -10.44229
 Alpha  occ. eigenvalues --  -10.43841 -10.39770 -10.39276 -10.39175 -10.36495
 Alpha  occ. eigenvalues --  -10.35769 -10.35634  -3.40361  -2.33648  -2.33212
 Alpha  occ. eigenvalues --   -2.31597  -1.32022  -1.26252  -1.26162  -1.25995
 Alpha  occ. eigenvalues --   -1.12249  -1.12099  -1.11901  -1.01241  -1.01080
 Alpha  occ. eigenvalues --   -1.00940  -0.94355  -0.94132  -0.94040  -0.86313
 Alpha  occ. eigenvalues --   -0.86045  -0.85801  -0.85001  -0.84984  -0.83731
 Alpha  occ. eigenvalues --   -0.83671  -0.82470  -0.82249  -0.81335  -0.76529
 Alpha  occ. eigenvalues --   -0.76311  -0.76191  -0.74944  -0.69752  -0.69428
 Alpha  occ. eigenvalues --   -0.68897  -0.67875  -0.67765  -0.67487  -0.66799
 Alpha  occ. eigenvalues --   -0.66450  -0.66134  -0.64730  -0.64302  -0.64213
 Alpha  occ. eigenvalues --   -0.63910  -0.63604  -0.62849  -0.62614  -0.60312
 Alpha  occ. eigenvalues --   -0.59363  -0.59040  -0.57311  -0.56865  -0.56411
 Alpha  occ. eigenvalues --   -0.55373  -0.55127  -0.54618  -0.54506  -0.54432
 Alpha  occ. eigenvalues --   -0.53723  -0.53394  -0.53142  -0.52700  -0.48516
 Alpha  occ. eigenvalues --   -0.48135  -0.47250  -0.46231  -0.46068  -0.45846
 Alpha virt. eigenvalues --   -0.31066  -0.29266  -0.26945  -0.22689  -0.22177
 Alpha virt. eigenvalues --   -0.22094  -0.19730  -0.18812  -0.18410  -0.18176
 Alpha virt. eigenvalues --   -0.17195  -0.16805  -0.14003  -0.12151  -0.11714
 Alpha virt. eigenvalues --   -0.11527  -0.10727  -0.10005  -0.08996  -0.08661
 Alpha virt. eigenvalues --   -0.08050  -0.07603  -0.06871  -0.05927  -0.05509
 Alpha virt. eigenvalues --   -0.05050  -0.04805  -0.04345  -0.03975  -0.03581
 Alpha virt. eigenvalues --   -0.03221  -0.02533  -0.01511  -0.01380  -0.00787
 Alpha virt. eigenvalues --   -0.00216  -0.00013   0.00300   0.00683   0.01459
 Alpha virt. eigenvalues --    0.01643   0.02115   0.02235   0.02375   0.02671
 Alpha virt. eigenvalues --    0.02980   0.03330   0.04331   0.04450   0.04753
 Alpha virt. eigenvalues --    0.05051   0.05117   0.05860   0.07059   0.07111
 Alpha virt. eigenvalues --    0.08106   0.09009   0.09258   0.09961   0.10577
 Alpha virt. eigenvalues --    0.10940   0.11322   0.11746   0.12349   0.12769
 Alpha virt. eigenvalues --    0.12869   0.13629   0.13708   0.14226   0.14642
 Alpha virt. eigenvalues --    0.15088   0.15383   0.15959   0.16035   0.17019
 Alpha virt. eigenvalues --    0.17582   0.18006   0.19199   0.19392   0.20339
 Alpha virt. eigenvalues --    0.21434   0.21810   0.23171   0.23334   0.24356
 Alpha virt. eigenvalues --    0.24727   0.25307   0.25691   0.25959   0.26360
 Alpha virt. eigenvalues --    0.26594   0.27485   0.28625   0.28859   0.29700
 Alpha virt. eigenvalues --    0.30291   0.30823   0.31185   0.32542   0.32911
 Alpha virt. eigenvalues --    0.33146   0.33962   0.34520   0.35190   0.36670
 Alpha virt. eigenvalues --    0.38419   0.39121   0.40068   0.41671   0.42379
 Alpha virt. eigenvalues --    0.43393   0.45117   0.45462   0.47214   0.49063
 Alpha virt. eigenvalues --    0.51245   0.52231   0.54050   0.54616   0.55049
 Alpha virt. eigenvalues --    0.56061   0.57327   0.57765   0.59299   0.62205
 Alpha virt. eigenvalues --    0.63631   0.64203   0.65603   0.66188   0.67160
 Alpha virt. eigenvalues --    0.68979   0.69569   0.71851   0.73154   0.74620
 Alpha virt. eigenvalues --    0.75078   0.75772   0.77408   0.78956   0.83978
 Alpha virt. eigenvalues --    0.85632   0.86610   0.88311   0.89315   0.90945
 Alpha virt. eigenvalues --    0.91848   0.92701   0.92901   0.93137   0.94266
 Alpha virt. eigenvalues --    0.94365   0.94598   0.95531   0.95636   0.96566
 Alpha virt. eigenvalues --    0.97288   0.97462   0.97621   0.98096   0.99248
 Alpha virt. eigenvalues --    0.99275   0.99724   1.01821   1.05397   1.06514
 Alpha virt. eigenvalues --    1.09819   1.10592   1.12184   1.22148   1.23062
 Alpha virt. eigenvalues --    1.27306   1.30501   1.31419   1.35289   1.35672
 Alpha virt. eigenvalues --    1.37929   1.40249   1.44402   1.49079   1.54249
 Alpha virt. eigenvalues --    1.56940   9.01797
  Beta  occ. eigenvalues --  -19.46943 -14.62058 -14.61889 -14.61702 -14.59448
  Beta  occ. eigenvalues --  -14.59381 -14.58828 -10.49777 -10.49558 -10.49543
  Beta  occ. eigenvalues --  -10.46301 -10.46267 -10.46195 -10.44336 -10.44220
  Beta  occ. eigenvalues --  -10.43826 -10.39769 -10.39276 -10.39175 -10.36494
  Beta  occ. eigenvalues --  -10.35769 -10.35634  -3.35498  -2.28027  -2.27614
  Beta  occ. eigenvalues --   -2.27377  -1.31949  -1.26237  -1.26153  -1.25986
  Beta  occ. eigenvalues --   -1.12241  -1.12101  -1.11871  -1.01233  -1.01072
  Beta  occ. eigenvalues --   -1.00929  -0.94348  -0.94124  -0.94032  -0.86292
  Beta  occ. eigenvalues --   -0.86038  -0.85785  -0.85002  -0.84968  -0.83724
  Beta  occ. eigenvalues --   -0.83669  -0.82465  -0.82243  -0.81332  -0.76513
  Beta  occ. eigenvalues --   -0.76300  -0.76182  -0.74239  -0.69687  -0.69418
  Beta  occ. eigenvalues --   -0.68880  -0.67858  -0.67744  -0.67457  -0.66789
  Beta  occ. eigenvalues --   -0.66443  -0.66111  -0.64692  -0.64280  -0.64141
  Beta  occ. eigenvalues --   -0.63886  -0.63601  -0.62815  -0.62609  -0.60058
  Beta  occ. eigenvalues --   -0.59007  -0.58846  -0.56967  -0.56835  -0.56360
  Beta  occ. eigenvalues --   -0.55341  -0.54983  -0.54566  -0.54453  -0.54237
  Beta  occ. eigenvalues --   -0.53687  -0.53222  -0.52996  -0.52645  -0.46993
  Beta  occ. eigenvalues --   -0.46467  -0.46007  -0.45933  -0.45147
  Beta virt. eigenvalues --   -0.29688  -0.27579  -0.27094  -0.26580  -0.22132
  Beta virt. eigenvalues --   -0.22105  -0.21956  -0.19721  -0.18549  -0.18371
  Beta virt. eigenvalues --   -0.18168  -0.17168  -0.16737  -0.13912  -0.12096
  Beta virt. eigenvalues --   -0.11851  -0.11486  -0.10816  -0.09882  -0.08881
  Beta virt. eigenvalues --   -0.08701  -0.07965  -0.07481  -0.06738  -0.05746
  Beta virt. eigenvalues --   -0.05444  -0.04802  -0.04727  -0.04094  -0.03937
  Beta virt. eigenvalues --   -0.03571  -0.03157  -0.02403  -0.01465  -0.01378
  Beta virt. eigenvalues --   -0.00777  -0.00162  -0.00015   0.00331   0.00728
  Beta virt. eigenvalues --    0.01551   0.01712   0.02131   0.02244   0.02379
  Beta virt. eigenvalues --    0.02678   0.03030   0.03360   0.04338   0.04482
  Beta virt. eigenvalues --    0.04769   0.05068   0.05138   0.05880   0.07100
  Beta virt. eigenvalues --    0.07163   0.08166   0.09036   0.09276   0.09967
  Beta virt. eigenvalues --    0.10586   0.10948   0.11370   0.11775   0.12386
  Beta virt. eigenvalues --    0.12793   0.12914   0.13663   0.13713   0.14249
  Beta virt. eigenvalues --    0.14699   0.15127   0.15480   0.15994   0.16061
  Beta virt. eigenvalues --    0.17048   0.17664   0.18180   0.19252   0.19512
  Beta virt. eigenvalues --    0.20431   0.21516   0.21881   0.23194   0.23374
  Beta virt. eigenvalues --    0.24370   0.24753   0.25276   0.25744   0.25999
  Beta virt. eigenvalues --    0.26538   0.26640   0.27542   0.28646   0.28849
  Beta virt. eigenvalues --    0.29824   0.30302   0.30963   0.31236   0.32610
  Beta virt. eigenvalues --    0.32973   0.33183   0.34161   0.34541   0.35226
  Beta virt. eigenvalues --    0.36683   0.38557   0.39244   0.40156   0.41730
  Beta virt. eigenvalues --    0.42376   0.43491   0.45311   0.45567   0.47441
  Beta virt. eigenvalues --    0.49013   0.51334   0.52277   0.54129   0.54825
  Beta virt. eigenvalues --    0.55355   0.56432   0.57637   0.58091   0.59769
  Beta virt. eigenvalues --    0.62368   0.63731   0.64454   0.65632   0.66285
  Beta virt. eigenvalues --    0.67322   0.69213   0.69856   0.71821   0.73215
  Beta virt. eigenvalues --    0.74677   0.75327   0.75853   0.77511   0.78998
  Beta virt. eigenvalues --    0.84484   0.85594   0.86705   0.88479   0.89487
  Beta virt. eigenvalues --    0.91056   0.92020   0.92702   0.92909   0.93131
  Beta virt. eigenvalues --    0.94287   0.94310   0.94619   0.95486   0.95633
  Beta virt. eigenvalues --    0.96577   0.97337   0.97465   0.97592   0.98092
  Beta virt. eigenvalues --    0.99235   0.99279   0.99742   1.01847   1.05416
  Beta virt. eigenvalues --    1.06520   1.09838   1.10600   1.12182   1.22158
  Beta virt. eigenvalues --    1.23089   1.27341   1.30504   1.31427   1.35298
  Beta virt. eigenvalues --    1.35675   1.37968   1.40294   1.44469   1.49084
  Beta virt. eigenvalues --    1.54281   1.57010   9.01227
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312330   0.327628  -0.077665  -0.010751  -0.002235   0.000566
     2  C    0.327628   5.250321   0.328256  -0.044280  -0.040864   0.001704
     3  C   -0.077665   0.328256   4.769389   0.491559   0.374289  -0.076321
     4  C   -0.010751  -0.044280   0.491559   5.399511  -0.052186  -0.216209
     5  N   -0.002235  -0.040864   0.374289  -0.052186   6.497317   0.420378
     6  C    0.000566   0.001704  -0.076321  -0.216209   0.420378   5.141838
     7  N   -0.000433   0.001673  -0.106542   0.358287  -0.087571   0.488033
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     9  C    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000001
    10  C   -0.000001   0.000001   0.000007  -0.000016   0.000000   0.000020
    11  C    0.000001   0.000003   0.000010  -0.000827  -0.000029   0.000424
    12  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
    13  C    0.000000   0.000000   0.000014   0.000174   0.000001  -0.000120
    14  N    0.000000   0.000001   0.000027   0.000476  -0.000015  -0.000198
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000140
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000118
    17  C    0.000000   0.000000  -0.000007   0.000022  -0.000004  -0.000913
    18  C    0.000000  -0.000002  -0.000182   0.000244  -0.000135  -0.001098
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000081
    20  C    0.000000   0.000000   0.000002  -0.000053   0.000001   0.000666
    21  N    0.000000   0.000000   0.000052   0.000536   0.000026   0.000878
    22  H    0.373670  -0.026918   0.005669  -0.000052   0.000062  -0.000004
    23  H    0.375334  -0.038109  -0.002047   0.002230  -0.000361  -0.000007
    24  H    0.374321  -0.034594  -0.004699   0.000379   0.002549   0.000138
    25  H   -0.036179   0.376984  -0.030561   0.000734   0.003046   0.000120
    26  H   -0.038860   0.359940  -0.015965   0.002325  -0.005488   0.000572
    27  H    0.000483  -0.002277  -0.009166   0.335386   0.001900   0.005581
    28  H    0.000442  -0.004286  -0.015037   0.008474   0.300050  -0.025057
    29  H   -0.000009  -0.000415  -0.005346   0.007509  -0.022593   0.326140
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001   0.000011   0.000402   0.000001  -0.000019
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000022
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000030
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000029  -0.000070   0.000081   0.001132
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000014
    46  O    0.000000  -0.000002   0.000058  -0.000974   0.000003   0.000101
    47  H    0.000000   0.000000  -0.000003   0.000062   0.000000  -0.000009
    48  H    0.000000  -0.000002   0.000051   0.000782   0.000000  -0.000005
    49  Mn   0.000393  -0.002030  -0.002070  -0.005603   0.000421  -0.013381
               7          8          9         10         11         12
     1  C   -0.000433   0.000000   0.000000  -0.000001   0.000001   0.000000
     2  C    0.001673   0.000000   0.000000   0.000001   0.000003   0.000000
     3  C   -0.106542   0.000000   0.000000   0.000007   0.000010   0.000000
     4  C    0.358287   0.000000  -0.000003  -0.000016  -0.000827  -0.000001
     5  N   -0.087571   0.000000   0.000000   0.000000  -0.000029   0.000000
     6  C    0.488033  -0.000001   0.000001   0.000020   0.000424   0.000001
     7  N    6.531487   0.000001   0.000000  -0.000011  -0.000332   0.000000
     8  C    0.000001   5.312734   0.327347  -0.077621  -0.011997  -0.002520
     9  C    0.000000   0.327347   5.253403   0.325786  -0.045780  -0.039397
    10  C   -0.000011  -0.077621   0.325786   4.750215   0.498741   0.377086
    11  C   -0.000332  -0.011997  -0.045780   0.498741   5.386675  -0.054316
    12  N    0.000000  -0.002520  -0.039397   0.377086  -0.054316   6.500952
    13  C    0.000218   0.000754   0.001314  -0.076296  -0.214255   0.419926
    14  N   -0.007718  -0.000490   0.001470  -0.105302   0.371803  -0.088819
    15  C    0.000006   0.000000   0.000000   0.000000   0.000000  -0.000002
    16  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000088   0.000000   0.000000  -0.000007   0.000015  -0.000006
    18  C   -0.000195   0.000001  -0.000002  -0.000242   0.000035  -0.000222
    19  N    0.000013   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C    0.000033   0.000000   0.000000   0.000000   0.000006  -0.000003
    21  N   -0.008224   0.000000   0.000000   0.000028   0.000834   0.000043
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000069   0.000000   0.000000   0.000000   0.000001   0.000000
    24  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000192   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000181   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.016987   0.000000   0.000000  -0.000006  -0.000240   0.000000
    28  H    0.004557   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.010615   0.000000   0.000000  -0.000004  -0.000011   0.000000
    30  H    0.000000   0.375633  -0.037918  -0.002380   0.002451  -0.000300
    31  H    0.000000   0.373437  -0.026743   0.005706  -0.000036   0.000054
    32  H    0.000000   0.374902  -0.035495  -0.004236   0.000294   0.002502
    33  H    0.000000  -0.035518   0.376679  -0.029783  -0.000166   0.002931
    34  H    0.000000  -0.039324   0.359631  -0.015704   0.002937  -0.005569
    35  H   -0.000172   0.000367  -0.001883  -0.006888   0.335690   0.001926
    36  H    0.000000   0.000300  -0.004198  -0.014936   0.008519   0.301055
    37  H   -0.000013  -0.000007  -0.000408  -0.004862   0.007077  -0.022664
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000003
    39  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000390   0.000000   0.000001   0.000057   0.000011   0.000028
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000003   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.006081   0.000000   0.000000   0.000019  -0.000352   0.000000
    47  H   -0.000080   0.000000   0.000000   0.000000  -0.000002   0.000000
    48  H   -0.000175   0.000000  -0.000003   0.000064   0.001345  -0.000001
    49  Mn   0.162805   0.000264  -0.001745  -0.001039  -0.003346  -0.000192
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000001   0.000000   0.000000   0.000000  -0.000002
     3  C    0.000014   0.000027   0.000000   0.000000  -0.000007  -0.000182
     4  C    0.000174   0.000476   0.000000   0.000000   0.000022   0.000244
     5  N    0.000001  -0.000015  -0.000001   0.000000  -0.000004  -0.000135
     6  C   -0.000120  -0.000198  -0.000140   0.000118  -0.000913  -0.001098
     7  N    0.000218  -0.007718   0.000006  -0.000002  -0.000088  -0.000195
     8  C    0.000754  -0.000490   0.000000   0.000000   0.000000   0.000001
     9  C    0.001314   0.001470   0.000000   0.000000   0.000000  -0.000002
    10  C   -0.076296  -0.105302   0.000000   0.000000  -0.000007  -0.000242
    11  C   -0.214255   0.371803   0.000000   0.000000   0.000015   0.000035
    12  N    0.419926  -0.088819  -0.000002   0.000000  -0.000006  -0.000222
    13  C    5.156397   0.479067  -0.000028   0.000145  -0.000434   0.002228
    14  N    0.479067   6.528065  -0.000001  -0.000002  -0.000003  -0.000887
    15  C   -0.000028  -0.000001   5.292527   0.332097  -0.068891   0.005437
    16  C    0.000145  -0.000002   0.332097   5.204369   0.343140  -0.070737
    17  C   -0.000434  -0.000003  -0.068891   0.343140   4.839289   0.508521
    18  C    0.002228  -0.000887   0.005437  -0.070737   0.508521   5.426715
    19  N   -0.000102   0.000008   0.003588  -0.029340   0.352149  -0.062017
    20  C    0.000472  -0.000032  -0.000476   0.002377  -0.094365  -0.196960
    21  N   -0.001973  -0.007905  -0.000444   0.003852  -0.112532   0.353472
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000008  -0.000027   0.000000   0.000000   0.000000   0.000004
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000017
    29  H   -0.000048  -0.000034  -0.000005  -0.000014   0.000635   0.006055
    30  H   -0.000021  -0.000066   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000125   0.000003   0.000000   0.000000   0.000000   0.000000
    33  H    0.000133   0.000177   0.000000   0.000000   0.000000   0.000000
    34  H    0.000491  -0.000178   0.000000   0.000000   0.000000   0.000000
    35  H    0.005966  -0.019471   0.000000   0.000000   0.000000  -0.000001
    36  H   -0.024893   0.004486   0.000000   0.000000   0.000000   0.000028
    37  H    0.324099  -0.010513  -0.000070   0.000017   0.000423   0.003501
    38  H    0.000133   0.000002   0.372167  -0.033111  -0.006952   0.006228
    39  H    0.000003   0.000000   0.371983  -0.033370  -0.006450   0.005270
    40  H    0.000000   0.000000   0.369008  -0.023811   0.003861  -0.000285
    41  H    0.000000   0.000000  -0.035960   0.366505  -0.021111   0.000697
    42  H    0.000000   0.000000  -0.036235   0.365672  -0.019698   0.000422
    43  H    0.001238  -0.000322   0.001621  -0.002652  -0.025725   0.326528
    44  H    0.000000   0.000000   0.000088  -0.002892  -0.013824   0.008613
    45  H   -0.000024  -0.000003   0.000002  -0.000243  -0.002279   0.005004
    46  O    0.000355  -0.004852   0.000000   0.000000  -0.000016   0.000162
    47  H   -0.000001   0.000172   0.000000   0.000000   0.000000  -0.000014
    48  H    0.000002  -0.000115   0.000000   0.000000   0.000000  -0.000004
    49  Mn  -0.011506   0.157281   0.001302  -0.002271   0.002412  -0.009163
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373670   0.375334   0.374321
     2  C    0.000000   0.000000   0.000000  -0.026918  -0.038109  -0.034594
     3  C    0.000000   0.000002   0.000052   0.005669  -0.002047  -0.004699
     4  C    0.000002  -0.000053   0.000536  -0.000052   0.002230   0.000379
     5  N    0.000000   0.000001   0.000026   0.000062  -0.000361   0.002549
     6  C   -0.000081   0.000666   0.000878  -0.000004  -0.000007   0.000138
     7  N    0.000013   0.000033  -0.008224   0.000000  -0.000069   0.000005
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000028   0.000000   0.000000   0.000000
    11  C    0.000001   0.000006   0.000834   0.000000   0.000001   0.000000
    12  N    0.000000  -0.000003   0.000043   0.000000   0.000000   0.000000
    13  C   -0.000102   0.000472  -0.001973   0.000000   0.000000   0.000000
    14  N    0.000008  -0.000032  -0.007905   0.000000   0.000000   0.000000
    15  C    0.003588  -0.000476  -0.000444   0.000000   0.000000   0.000000
    16  C   -0.029340   0.002377   0.003852   0.000000   0.000000   0.000000
    17  C    0.352149  -0.094365  -0.112532   0.000000   0.000000   0.000000
    18  C   -0.062017  -0.196960   0.353472   0.000000   0.000000   0.000000
    19  N    6.491194   0.437366  -0.088982   0.000000   0.000000   0.000000
    20  C    0.437366   5.161619   0.492923   0.000000   0.000000   0.000000
    21  N   -0.088982   0.492923   6.569869   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.434478  -0.017911  -0.017730
    23  H    0.000000   0.000000   0.000000  -0.017911   0.495735  -0.022883
    24  H    0.000000   0.000000   0.000000  -0.017730  -0.022883   0.504603
    25  H    0.000000   0.000000   0.000000  -0.002058  -0.003174   0.002894
    26  H    0.000000   0.000000   0.000000  -0.002116   0.003114  -0.003109
    27  H    0.000000   0.000000   0.000007   0.000000   0.000010   0.000001
    28  H    0.000000   0.000000   0.000000  -0.000026   0.000016   0.000523
    29  H   -0.000004  -0.000008  -0.000381   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000012   0.000107   0.000472   0.000000   0.000000   0.000000
    38  H   -0.000005   0.000016  -0.000003   0.000000   0.000000   0.000000
    39  H   -0.000012   0.000008  -0.000020   0.000000   0.000000   0.000000
    40  H   -0.000066   0.000004  -0.000005   0.000000   0.000000   0.000000
    41  H   -0.003691   0.000611  -0.000100   0.000000   0.000000   0.000000
    42  H   -0.003639   0.000543  -0.000094   0.000000   0.000000   0.000000
    43  H    0.001954   0.007565  -0.017761   0.000000   0.000000   0.000000
    44  H    0.300410  -0.026138   0.004840   0.000000   0.000000   0.000000
    45  H   -0.019780   0.326617  -0.012069   0.000000   0.000000   0.000000
    46  O    0.000001  -0.000138  -0.004144   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000014   0.000014   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000002   0.000129   0.000000   0.000000   0.000000
    49  Mn   0.000159  -0.019328   0.131664  -0.000076   0.001163   0.000202
              25         26         27         28         29         30
     1  C   -0.036179  -0.038860   0.000483   0.000442  -0.000009   0.000000
     2  C    0.376984   0.359940  -0.002277  -0.004286  -0.000415   0.000000
     3  C   -0.030561  -0.015965  -0.009166  -0.015037  -0.005346   0.000000
     4  C    0.000734   0.002325   0.335386   0.008474   0.007509   0.000000
     5  N    0.003046  -0.005488   0.001900   0.300050  -0.022593   0.000000
     6  C    0.000120   0.000572   0.005581  -0.025057   0.326140   0.000000
     7  N    0.000192  -0.000181  -0.016987   0.004557  -0.010615   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375633
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.037918
    10  C    0.000000   0.000000  -0.000006   0.000000  -0.000004  -0.002380
    11  C   -0.000001   0.000000  -0.000240   0.000000  -0.000011   0.002451
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000300
    13  C    0.000000   0.000000  -0.000008   0.000000  -0.000048  -0.000021
    14  N    0.000000   0.000000  -0.000027   0.000000  -0.000034  -0.000066
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000014   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000635   0.000000
    18  C    0.000000   0.000000   0.000004   0.000017   0.006055   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
    21  N    0.000000   0.000000   0.000007   0.000000  -0.000381   0.000000
    22  H   -0.002058  -0.002116   0.000000  -0.000026   0.000000   0.000000
    23  H   -0.003174   0.003114   0.000010   0.000016   0.000000   0.000000
    24  H    0.002894  -0.003109   0.000001   0.000523   0.000002   0.000000
    25  H    0.478529  -0.022591   0.000997   0.000057   0.000001   0.000000
    26  H   -0.022591   0.485913   0.000061   0.000510   0.000000   0.000000
    27  H    0.000997   0.000061   0.428743  -0.000056  -0.000052   0.000000
    28  H    0.000057   0.000510  -0.000056   0.358565   0.000962   0.000000
    29  H    0.000001   0.000000  -0.000052   0.000962   0.415314   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.494506
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.017837
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022724
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003163
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003117
    35  H    0.000000   0.000000   0.000009   0.000000   0.000000   0.000026
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000017
    37  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000206   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000001  -0.000850   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O    0.000000   0.000000   0.000464   0.000000  -0.000001   0.000000
    47  H    0.000000   0.000000  -0.000076   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000296   0.000000   0.000000   0.000000
    49  Mn   0.000710   0.000609   0.004148   0.000870   0.004138   0.000977
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000402   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000019   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000172   0.000000
     8  C    0.373437   0.374902  -0.035518  -0.039324   0.000367   0.000300
     9  C   -0.026743  -0.035495   0.376679   0.359631  -0.001883  -0.004198
    10  C    0.005706  -0.004236  -0.029783  -0.015704  -0.006888  -0.014936
    11  C   -0.000036   0.000294  -0.000166   0.002937   0.335690   0.008519
    12  N    0.000054   0.002502   0.002931  -0.005569   0.001926   0.301055
    13  C   -0.000007   0.000125   0.000133   0.000491   0.005966  -0.024893
    14  N    0.000000   0.000003   0.000177  -0.000178  -0.019471   0.004486
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000028
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000009   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.017837  -0.022724  -0.003163   0.003117   0.000026   0.000017
    31  H    0.435597  -0.017840  -0.002083  -0.002126   0.000001  -0.000023
    32  H   -0.017840   0.504008   0.002910  -0.003107   0.000002   0.000354
    33  H   -0.002083   0.002910   0.478216  -0.023176   0.000880   0.000056
    34  H   -0.002126  -0.003107  -0.023176   0.489403   0.000073   0.000635
    35  H    0.000001   0.000002   0.000880   0.000073   0.438672  -0.000055
    36  H   -0.000023   0.000354   0.000056   0.000635  -0.000055   0.357557
    37  H    0.000000   0.000002   0.000001   0.000000  -0.000058   0.000848
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000003
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000170   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000994   0.000000
    49  Mn  -0.000074   0.000215   0.000589   0.000540   0.002162   0.000896
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  C   -0.000022   0.000010  -0.000030  -0.000001   0.000002  -0.000001
     7  N   -0.000013   0.000000   0.000003   0.000000   0.000000   0.000000
     8  C   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000408   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004862  -0.000001   0.000000   0.000000   0.000000   0.000000
    11  C    0.007077   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.022664  -0.000003   0.000000   0.000000   0.000000   0.000000
    13  C    0.324099   0.000133   0.000003   0.000000   0.000000   0.000000
    14  N   -0.010513   0.000002   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000070   0.372167   0.371983   0.369008  -0.035960  -0.036235
    16  C    0.000017  -0.033111  -0.033370  -0.023811   0.366505   0.365672
    17  C    0.000423  -0.006952  -0.006450   0.003861  -0.021111  -0.019698
    18  C    0.003501   0.006228   0.005270  -0.000285   0.000697   0.000422
    19  N   -0.000012  -0.000005  -0.000012  -0.000066  -0.003691  -0.003639
    20  C    0.000107   0.000016   0.000008   0.000004   0.000611   0.000543
    21  N    0.000472  -0.000003  -0.000020  -0.000005  -0.000100  -0.000094
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002  -0.000006   0.000206   0.000000  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000058   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000848   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.404955  -0.000017   0.000001   0.000000   0.000000   0.000001
    38  H   -0.000017   0.509267  -0.026449  -0.018541   0.003057  -0.003649
    39  H    0.000001  -0.026449   0.512216  -0.018120  -0.003694   0.003054
    40  H    0.000000  -0.018541  -0.018120   0.438216  -0.001509  -0.001398
    41  H    0.000000   0.003057  -0.003694  -0.001509   0.481247  -0.028696
    42  H    0.000001  -0.003649   0.003054  -0.001398  -0.028696   0.478619
    43  H   -0.001632   0.000031   0.000220   0.000007   0.000094   0.000128
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000273   0.000193
    45  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.004523   0.000852   0.000937  -0.000082   0.000370   0.000428
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000002
     3  C    0.000029   0.000000   0.000000   0.000058  -0.000003   0.000051
     4  C   -0.000070   0.000000   0.000002  -0.000974   0.000062   0.000782
     5  N    0.000081   0.000000   0.000000   0.000003   0.000000   0.000000
     6  C    0.001132   0.000000  -0.000014   0.000101  -0.000009  -0.000005
     7  N   -0.000390   0.000000  -0.000003  -0.006081  -0.000080  -0.000175
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000003
    10  C    0.000057   0.000000   0.000000   0.000019   0.000000   0.000064
    11  C    0.000011   0.000000   0.000001  -0.000352  -0.000002   0.001345
    12  N    0.000028   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.001238   0.000000  -0.000024   0.000355  -0.000001   0.000002
    14  N   -0.000322   0.000000  -0.000003  -0.004852   0.000172  -0.000115
    15  C    0.001621   0.000088   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002652  -0.002892  -0.000243   0.000000   0.000000   0.000000
    17  C   -0.025725  -0.013824  -0.002279  -0.000016   0.000000   0.000000
    18  C    0.326528   0.008613   0.005004   0.000162  -0.000014  -0.000004
    19  N    0.001954   0.300410  -0.019780   0.000001   0.000000   0.000000
    20  C    0.007565  -0.026138   0.326617  -0.000138  -0.000014  -0.000002
    21  N   -0.017761   0.004840  -0.012069  -0.004144   0.000014   0.000129
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000464  -0.000076   0.000296
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000850   0.000000   0.000001  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000170  -0.000001   0.000994
    36  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001632   0.000000   0.000003   0.000001   0.000000   0.000000
    38  H    0.000031   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000220   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000007  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000094   0.000273   0.000000   0.000000   0.000000   0.000000
    42  H    0.000128   0.000193   0.000000   0.000000   0.000000   0.000000
    43  H    0.421089  -0.000054  -0.000077   0.000002   0.000000   0.000000
    44  H   -0.000054   0.355860   0.000809   0.000000   0.000000   0.000000
    45  H   -0.000077   0.000809   0.415008   0.000014  -0.000001   0.000000
    46  O    0.000002   0.000000   0.000014   8.205532   0.269265   0.244417
    47  H    0.000000   0.000000  -0.000001   0.269265   0.278179  -0.015157
    48  H    0.000000   0.000000   0.000000   0.244417  -0.015157   0.306230
    49  Mn  -0.002967   0.000626   0.005419   0.066893  -0.008311  -0.012624
              49
     1  C    0.000393
     2  C   -0.002030
     3  C   -0.002070
     4  C   -0.005603
     5  N    0.000421
     6  C   -0.013381
     7  N    0.162805
     8  C    0.000264
     9  C   -0.001745
    10  C   -0.001039
    11  C   -0.003346
    12  N   -0.000192
    13  C   -0.011506
    14  N    0.157281
    15  C    0.001302
    16  C   -0.002271
    17  C    0.002412
    18  C   -0.009163
    19  N    0.000159
    20  C   -0.019328
    21  N    0.131664
    22  H   -0.000076
    23  H    0.001163
    24  H    0.000202
    25  H    0.000710
    26  H    0.000609
    27  H    0.004148
    28  H    0.000870
    29  H    0.004138
    30  H    0.000977
    31  H   -0.000074
    32  H    0.000215
    33  H    0.000589
    34  H    0.000540
    35  H    0.002162
    36  H    0.000896
    37  H    0.004523
    38  H    0.000852
    39  H    0.000937
    40  H   -0.000082
    41  H    0.000370
    42  H    0.000428
    43  H   -0.002967
    44  H    0.000626
    45  H    0.005419
    46  O    0.066893
    47  H   -0.008311
    48  H   -0.012624
    49  Mn  13.640210
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000123  -0.000073   0.000062   0.000009   0.000084   0.000014
     2  C   -0.000073   0.000254  -0.000154  -0.000022  -0.000028  -0.000006
     3  C    0.000062  -0.000154  -0.003048   0.001055  -0.000347   0.000817
     4  C    0.000009  -0.000022   0.001055   0.004509   0.000212  -0.001364
     5  N    0.000084  -0.000028  -0.000347   0.000212   0.004756  -0.001901
     6  C    0.000014  -0.000006   0.000817  -0.001364  -0.001901   0.012044
     7  N   -0.000012   0.000090   0.000125   0.001630  -0.000398  -0.000131
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000006
    11  C   -0.000001   0.000000  -0.000015   0.000020   0.000000   0.000027
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    13  C    0.000000   0.000000  -0.000001  -0.000005  -0.000001   0.000045
    14  N    0.000000   0.000000  -0.000002  -0.000010  -0.000001  -0.000071
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    17  C    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000015
    18  C    0.000000   0.000000   0.000000  -0.000039  -0.000009   0.000336
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    20  C    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000003
    21  N    0.000000   0.000000  -0.000015   0.000032   0.000008  -0.000303
    22  H    0.000000   0.000003  -0.000003  -0.000001   0.000000   0.000000
    23  H    0.000000   0.000008  -0.000007  -0.000001   0.000003   0.000000
    24  H    0.000002  -0.000001   0.000006   0.000002  -0.000011   0.000000
    25  H    0.000029   0.000006  -0.000017   0.000015  -0.000003  -0.000002
    26  H   -0.000036   0.000017   0.000013   0.000017  -0.000014   0.000004
    27  H    0.000000   0.000017   0.000102  -0.000059  -0.000004  -0.000006
    28  H    0.000016   0.000041   0.000201  -0.000120  -0.000013  -0.000192
    29  H    0.000000   0.000001   0.000049  -0.000006   0.000162  -0.000332
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000001  -0.000006   0.000000   0.000002
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000073
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000  -0.000020  -0.000550   0.000001   0.000058
    47  H    0.000000   0.000000   0.000001   0.000053   0.000000   0.000000
    48  H    0.000000   0.000000   0.000002  -0.000028   0.000000  -0.000006
    49  Mn   0.000003  -0.000029   0.000110  -0.003538   0.000264  -0.002984
               7          8          9         10         11         12
     1  C   -0.000012   0.000000   0.000000   0.000000  -0.000001   0.000000
     2  C    0.000090   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000125   0.000000   0.000000   0.000000  -0.000015   0.000000
     4  C    0.001630   0.000000   0.000000  -0.000002   0.000020   0.000000
     5  N   -0.000398   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000131   0.000000   0.000000  -0.000006   0.000027  -0.000002
     7  N   -0.007904   0.000000   0.000000  -0.000017  -0.000030   0.000001
     8  C    0.000000   0.000004  -0.000074   0.000066   0.000049   0.000025
     9  C    0.000000  -0.000074   0.000401  -0.000300  -0.000063  -0.000058
    10  C   -0.000017   0.000066  -0.000300  -0.001577   0.000338   0.000532
    11  C   -0.000030   0.000049  -0.000063   0.000338   0.004106   0.000101
    12  N    0.000001   0.000025  -0.000058   0.000532   0.000101   0.002589
    13  C   -0.000084   0.000012  -0.000020   0.000462  -0.000904  -0.001800
    14  N   -0.000429  -0.000011   0.000130   0.000116   0.002502  -0.000342
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000013   0.000000   0.000000   0.000000  -0.000001   0.000000
    18  C   -0.000054   0.000000   0.000000  -0.000011  -0.000014  -0.000006
    19  N    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000051   0.000000   0.000000   0.000000  -0.000001   0.000000
    21  N    0.000186   0.000000   0.000000   0.000001  -0.000032   0.000007
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000173   0.000000   0.000000   0.000000   0.000009   0.000000
    28  H    0.000039   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000165   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000009   0.000000  -0.000008   0.000005
    31  H    0.000000  -0.000032   0.000001   0.000002  -0.000001   0.000000
    32  H    0.000000   0.000006   0.000005  -0.000006   0.000001  -0.000005
    33  H    0.000000   0.000013   0.000055  -0.000072   0.000030  -0.000005
    34  H    0.000000  -0.000048   0.000002   0.000049   0.000014  -0.000010
    35  H    0.000008   0.000001   0.000007   0.000114  -0.000290  -0.000007
    36  H    0.000000   0.000021   0.000016   0.000199  -0.000071   0.000247
    37  H    0.000000   0.000000   0.000002   0.000076  -0.000018   0.000179
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000024   0.000000   0.000000   0.000001   0.000002   0.000002
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000046   0.000000   0.000000  -0.000016  -0.000466   0.000001
    47  H   -0.000043   0.000000   0.000000   0.000000   0.000014   0.000000
    48  H    0.000280   0.000000   0.000000   0.000003   0.000034   0.000000
    49  Mn  -0.003216   0.000002  -0.000028   0.000118  -0.004233   0.000162
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000001  -0.000002   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000005  -0.000010   0.000000   0.000000  -0.000002  -0.000039
     5  N   -0.000001  -0.000001   0.000000   0.000000   0.000000  -0.000009
     6  C    0.000045  -0.000071   0.000003  -0.000002   0.000015   0.000336
     7  N   -0.000084  -0.000429   0.000000   0.000001  -0.000013  -0.000054
     8  C    0.000012  -0.000011   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000020   0.000130   0.000000   0.000000   0.000000   0.000000
    10  C    0.000462   0.000116   0.000000   0.000000   0.000000  -0.000011
    11  C   -0.000904   0.002502   0.000000   0.000000  -0.000001  -0.000014
    12  N   -0.001800  -0.000342   0.000000   0.000000   0.000000  -0.000006
    13  C    0.015876   0.000396   0.000004   0.000000   0.000039   0.000554
    14  N    0.000396  -0.016979   0.000000   0.000000   0.000001   0.000145
    15  C    0.000004   0.000000   0.000226   0.000101  -0.000115  -0.000104
    16  C    0.000000   0.000000   0.000101   0.001323  -0.000878  -0.000269
    17  C    0.000039   0.000001  -0.000115  -0.000878   0.005156  -0.000935
    18  C    0.000554   0.000145  -0.000104  -0.000269  -0.000935   0.009501
    19  N   -0.000002   0.000003   0.000002  -0.000005  -0.001509   0.000210
    20  C    0.000002   0.000038   0.000003  -0.000163   0.001432   0.000101
    21  N   -0.000333   0.000300   0.000015   0.000424  -0.000486  -0.004908
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    29  H    0.000002   0.000002   0.000000  -0.000002   0.000009  -0.000114
    30  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    34  H    0.000010   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000017   0.000148   0.000000   0.000000   0.000000   0.000001
    36  H   -0.000235  -0.000034   0.000000   0.000000   0.000000   0.000001
    37  H   -0.000410   0.000140   0.000000  -0.000002   0.000008  -0.000085
    38  H    0.000000   0.000000  -0.000019  -0.000018   0.000040  -0.000011
    39  H    0.000000   0.000000  -0.000021  -0.000015   0.000033  -0.000009
    40  H    0.000000   0.000000  -0.000007  -0.000007   0.000012  -0.000004
    41  H    0.000000   0.000000  -0.000052  -0.000096   0.000065   0.000018
    42  H    0.000000   0.000000  -0.000040  -0.000091   0.000066   0.000016
    43  H   -0.000114  -0.000065   0.000002  -0.000021  -0.000084  -0.000025
    44  H    0.000000   0.000000   0.000001   0.000070   0.000328  -0.000039
    45  H    0.000000   0.000000   0.000000   0.000004   0.000098  -0.000066
    46  O    0.000061   0.000004   0.000000   0.000000   0.000002   0.000087
    47  H    0.000001  -0.000026   0.000000   0.000000   0.000000   0.000001
    48  H   -0.000009   0.000455   0.000000   0.000000   0.000000  -0.000006
    49  Mn  -0.003285  -0.001268   0.000028   0.000030  -0.000128  -0.005000
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
     2  C    0.000000   0.000000   0.000000   0.000003   0.000008  -0.000001
     3  C    0.000000   0.000000  -0.000015  -0.000003  -0.000007   0.000006
     4  C    0.000000  -0.000001   0.000032  -0.000001  -0.000001   0.000002
     5  N    0.000000   0.000000   0.000008   0.000000   0.000003  -0.000011
     6  C   -0.000001  -0.000003  -0.000303   0.000000   0.000000   0.000000
     7  N    0.000005   0.000051   0.000186   0.000000   0.000001   0.000001
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C    0.000000  -0.000001  -0.000032   0.000000   0.000000   0.000000
    12  N    0.000000   0.000000   0.000007   0.000000   0.000000   0.000000
    13  C   -0.000002   0.000002  -0.000333   0.000000   0.000000   0.000000
    14  N    0.000003   0.000038   0.000300   0.000000   0.000000   0.000000
    15  C    0.000002   0.000003   0.000015   0.000000   0.000000   0.000000
    16  C   -0.000005  -0.000163   0.000424   0.000000   0.000000   0.000000
    17  C   -0.001509   0.001432  -0.000486   0.000000   0.000000   0.000000
    18  C    0.000210   0.000101  -0.004908   0.000000   0.000000   0.000000
    19  N   -0.004355   0.003999   0.000382   0.000000   0.000000   0.000000
    20  C    0.003999  -0.011794  -0.001485   0.000000   0.000000   0.000000
    21  N    0.000382  -0.001485   0.037365   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000038   0.000009  -0.000007
    23  H    0.000000   0.000000   0.000000   0.000009  -0.000008  -0.000003
    24  H    0.000000   0.000000   0.000000  -0.000007  -0.000003   0.000011
    25  H    0.000000   0.000000   0.000000  -0.000006   0.000001   0.000000
    26  H    0.000000   0.000000   0.000000   0.000009  -0.000001  -0.000004
    27  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    29  H    0.000000   0.000003   0.000032   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000004   0.000034   0.000000   0.000000   0.000000
    38  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
    39  H    0.000000   0.000001  -0.000002   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000024   0.000013  -0.000005   0.000000   0.000000   0.000000
    42  H    0.000014   0.000010  -0.000005   0.000000   0.000000   0.000000
    43  H    0.000006  -0.000025   0.000179   0.000000   0.000000   0.000000
    44  H    0.000073  -0.000506   0.000068   0.000000   0.000000   0.000000
    45  H    0.000060  -0.000601   0.000073   0.000000   0.000000   0.000000
    46  O   -0.000001  -0.000007  -0.001782   0.000000   0.000000   0.000000
    47  H    0.000000   0.000004   0.000071   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000009   0.000000   0.000000   0.000000
    49  Mn  -0.000231   0.001570  -0.015644   0.000000   0.000001   0.000000
              25         26         27         28         29         30
     1  C    0.000029  -0.000036   0.000000   0.000016   0.000000   0.000000
     2  C    0.000006   0.000017   0.000017   0.000041   0.000001   0.000000
     3  C   -0.000017   0.000013   0.000102   0.000201   0.000049   0.000000
     4  C    0.000015   0.000017  -0.000059  -0.000120  -0.000006   0.000000
     5  N   -0.000003  -0.000014  -0.000004  -0.000013   0.000162   0.000000
     6  C   -0.000002   0.000004  -0.000006  -0.000192  -0.000332   0.000000
     7  N   -0.000001  -0.000001   0.000173   0.000039   0.000165   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000009   0.000000   0.000000  -0.000008
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    13  C    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    14  N    0.000000   0.000000  -0.000002   0.000000   0.000002   0.000001
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000009   0.000000
    18  C    0.000000   0.000000   0.000000   0.000001  -0.000114   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    21  N    0.000000   0.000000   0.000001   0.000000   0.000032   0.000000
    22  H   -0.000006   0.000009   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001  -0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000  -0.000004   0.000000   0.000004   0.000000   0.000000
    25  H   -0.000045  -0.000001  -0.000002   0.000000   0.000000   0.000000
    26  H   -0.000001  -0.000019   0.000000  -0.000005   0.000000   0.000000
    27  H   -0.000002   0.000000  -0.000233   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000005   0.000000   0.000016  -0.000022   0.000000
    29  H    0.000000   0.000000   0.000000  -0.000022  -0.000396   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000012
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    35  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000036   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000025   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000024   0.000000   0.000000   0.000000
    49  Mn  -0.000002   0.000002  -0.000020  -0.000003   0.000151   0.000001
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000008   0.000000
     8  C   -0.000032   0.000006   0.000013  -0.000048   0.000001   0.000021
     9  C    0.000001   0.000005   0.000055   0.000002   0.000007   0.000016
    10  C    0.000002  -0.000006  -0.000072   0.000049   0.000114   0.000199
    11  C   -0.000001   0.000001   0.000030   0.000014  -0.000290  -0.000071
    12  N    0.000000  -0.000005  -0.000005  -0.000010  -0.000007   0.000247
    13  C    0.000000   0.000000  -0.000003   0.000010   0.000017  -0.000235
    14  N    0.000000   0.000001  -0.000001   0.000000   0.000148  -0.000034
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000009  -0.000004   0.000001  -0.000001   0.000000   0.000000
    31  H    0.000026  -0.000003  -0.000003   0.000009   0.000000   0.000000
    32  H   -0.000003   0.000004   0.000000  -0.000004   0.000000   0.000001
    33  H   -0.000003   0.000000  -0.000030   0.000003  -0.000005   0.000000
    34  H    0.000009  -0.000004   0.000003  -0.000018   0.000001   0.000002
    35  H    0.000000   0.000000  -0.000005   0.000001  -0.000362   0.000000
    36  H    0.000000   0.000001   0.000000   0.000002   0.000000  -0.000346
    37  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000033
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000042   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000089   0.000000
    49  Mn  -0.000001   0.000000   0.000002   0.000000   0.000374   0.000005
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000002   0.000000   0.000001   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000076   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C   -0.000018   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N    0.000179   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000410   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000140   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000  -0.000019  -0.000021  -0.000007  -0.000052  -0.000040
    16  C   -0.000002  -0.000018  -0.000015  -0.000007  -0.000096  -0.000091
    17  C    0.000008   0.000040   0.000033   0.000012   0.000065   0.000066
    18  C   -0.000085  -0.000011  -0.000009  -0.000004   0.000018   0.000016
    19  N    0.000000   0.000000   0.000000   0.000000   0.000024   0.000014
    20  C    0.000004   0.000001   0.000001   0.000000   0.000013   0.000010
    21  N    0.000034  -0.000001  -0.000002   0.000000  -0.000005  -0.000005
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000033   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000705   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000010   0.000006  -0.000001   0.000001   0.000003
    39  H    0.000000   0.000006   0.000013   0.000000   0.000004   0.000001
    40  H    0.000000  -0.000001   0.000000   0.000002   0.000000   0.000001
    41  H    0.000000   0.000001   0.000004   0.000000   0.000156   0.000016
    42  H    0.000000   0.000003   0.000001   0.000001   0.000016   0.000089
    43  H    0.000021   0.000007   0.000006   0.000000   0.000001   0.000001
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000004  -0.000004
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.000147  -0.000013  -0.000013   0.000001  -0.000020  -0.000013
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000020   0.000001   0.000002
     4  C    0.000003   0.000000   0.000000  -0.000550   0.000053  -0.000028
     5  N    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     6  C   -0.000073   0.000000   0.000000   0.000058   0.000000  -0.000006
     7  N   -0.000024   0.000000  -0.000001   0.000046  -0.000043   0.000280
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000001   0.000000   0.000000  -0.000016   0.000000   0.000003
    11  C    0.000002   0.000000   0.000000  -0.000466   0.000014   0.000034
    12  N    0.000002   0.000000   0.000000   0.000001   0.000000   0.000000
    13  C   -0.000114   0.000000   0.000000   0.000061   0.000001  -0.000009
    14  N   -0.000065   0.000000   0.000000   0.000004  -0.000026   0.000455
    15  C    0.000002   0.000001   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000021   0.000070   0.000004   0.000000   0.000000   0.000000
    17  C   -0.000084   0.000328   0.000098   0.000002   0.000000   0.000000
    18  C   -0.000025  -0.000039  -0.000066   0.000087   0.000001  -0.000006
    19  N    0.000006   0.000073   0.000060  -0.000001   0.000000   0.000000
    20  C   -0.000025  -0.000506  -0.000601  -0.000007   0.000004   0.000000
    21  N    0.000179   0.000068   0.000073  -0.001782   0.000071  -0.000009
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000025  -0.000001  -0.000024
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000036   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000042   0.000000  -0.000089
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000021   0.000000   0.000000  -0.000001   0.000000   0.000000
    38  H    0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000001  -0.000004   0.000000   0.000000   0.000000   0.000000
    42  H    0.000001  -0.000004   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000100  -0.000001  -0.000001  -0.000001   0.000000   0.000000
    44  H   -0.000001  -0.000226   0.000007   0.000000   0.000000   0.000000
    45  H   -0.000001   0.000007   0.000701   0.000011   0.000000   0.000000
    46  O   -0.000001   0.000000   0.000011   0.048434  -0.001165  -0.003765
    47  H    0.000000   0.000000   0.000000  -0.001165  -0.006747   0.002054
    48  H    0.000000   0.000000   0.000000  -0.003765   0.002054   0.003040
    49  Mn   0.000490   0.000033   0.000279  -0.026425   0.002309   0.001333
              49
     1  C    0.000003
     2  C   -0.000029
     3  C    0.000110
     4  C   -0.003538
     5  N    0.000264
     6  C   -0.002984
     7  N   -0.003216
     8  C    0.000002
     9  C   -0.000028
    10  C    0.000118
    11  C   -0.004233
    12  N    0.000162
    13  C   -0.003285
    14  N   -0.001268
    15  C    0.000028
    16  C    0.000030
    17  C   -0.000128
    18  C   -0.005000
    19  N   -0.000231
    20  C    0.001570
    21  N   -0.015644
    22  H    0.000000
    23  H    0.000001
    24  H    0.000000
    25  H   -0.000002
    26  H    0.000002
    27  H   -0.000020
    28  H   -0.000003
    29  H    0.000151
    30  H    0.000001
    31  H   -0.000001
    32  H    0.000000
    33  H    0.000002
    34  H    0.000000
    35  H    0.000374
    36  H    0.000005
    37  H    0.000147
    38  H   -0.000013
    39  H   -0.000013
    40  H    0.000001
    41  H   -0.000020
    42  H   -0.000013
    43  H    0.000490
    44  H    0.000033
    45  H    0.000279
    46  O   -0.026425
    47  H    0.002309
    48  H    0.001333
    49  Mn   1.038216
 Mulliken charges and spin densities:
               1          2
     1  C   -0.599036  -0.000025
     2  C   -0.452735   0.000125
     3  C    0.376191  -0.001084
     4  C   -0.278069   0.001804
     5  N   -0.388642   0.002761
     6  C   -0.054793   0.005983
     7  N   -0.301429  -0.009557
     8  C   -0.598261   0.000032
     9  C   -0.452057   0.000086
    10  C    0.381606   0.000072
    11  C   -0.285183   0.001097
    12  N   -0.392486   0.001614
    13  C   -0.063539   0.010273
    14  N   -0.296085  -0.014859
    15  C   -0.607573   0.000029
    16  C   -0.419846   0.000384
    17  C    0.322838   0.003152
    18  C   -0.317036  -0.000732
    19  N   -0.379110  -0.001325
    20  C   -0.093419  -0.007351
    21  N   -0.304999   0.014166
    22  H    0.253012  -0.000035
    23  H    0.206961   0.000003
    24  H    0.197398   0.000001
    25  H    0.230301  -0.000027
    26  H    0.235266  -0.000019
    27  H    0.250803  -0.000024
    28  H    0.369419  -0.000038
    29  H    0.279431  -0.000262
    30  H    0.207680   0.000001
    31  H    0.251973   0.000006
    32  H    0.198088  -0.000002
    33  H    0.231316  -0.000015
    34  H    0.232359   0.000007
    35  H    0.241534  -0.000047
    36  H    0.369359  -0.000230
    37  H    0.294246  -0.000643
    38  H    0.196975   0.000005
    39  H    0.194245   0.000006
    40  H    0.252723  -0.000002
    41  H    0.241907   0.000122
    42  H    0.244350   0.000064
    43  H    0.290690   0.000221
    44  H    0.371194  -0.000199
    45  H    0.281614   0.000565
    46  O   -0.770560   0.014571
    47  H    0.475976  -0.003474
    48  H    0.473776   0.003264
    49  Mn   0.901629   0.979536
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.058335  -0.000056
     2  C    0.012832   0.000080
     3  C    0.376191  -0.001084
     4  C   -0.027266   0.001779
     5  N   -0.019223   0.002722
     6  C    0.224638   0.005720
     7  N   -0.301429  -0.009557
     8  C    0.059480   0.000037
     9  C    0.011618   0.000078
    10  C    0.381606   0.000072
    11  C   -0.043649   0.001051
    12  N   -0.023127   0.001385
    13  C    0.230707   0.009631
    14  N   -0.296085  -0.014859
    15  C    0.036369   0.000038
    16  C    0.066410   0.000570
    17  C    0.322838   0.003152
    18  C   -0.026346  -0.000510
    19  N   -0.007916  -0.001525
    20  C    0.188195  -0.006786
    21  N   -0.304999   0.014166
    46  O    0.179193   0.014361
    49  Mn   0.901629   0.979536
 Electronic spatial extent (au):  <R**2>=           9920.0245
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.8263    Y=             -0.9698    Z=             -3.4286  Tot=              4.0039
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -44.3120   YY=            -74.2674   ZZ=            -86.8369
   XY=              0.0931   XZ=              3.0618   YZ=              3.7026
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.1601   YY=             -5.7953   ZZ=            -18.3648
   XY=              0.0931   XZ=              3.0618   YZ=              3.7026
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            198.5504  YYY=             99.0186  ZZZ=           -143.9659  XYY=           -112.8921
  XXY=            -73.6841  XXZ=             -5.8368  XZZ=              6.4871  YZZ=            -59.1470
  YYZ=             68.3576  XYZ=             25.0461
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4256.8497 YYYY=          -3524.8960 ZZZZ=          -1295.1221 XXXY=           -101.0961
 XXXZ=            -50.6480 YYYX=             17.8767 YYYZ=             39.3766 ZZZX=            105.9125
 ZZZY=             82.6005 XXYY=          -1366.8579 XXZZ=          -1059.8424 YYZZ=           -946.5194
 XXYZ=             10.4750 YYXZ=           -134.6975 ZZXY=              9.6956
 N-N= 2.112130553921D+03 E-N=-6.723449325356D+03  KE= 1.041144788905D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00008      -0.09266      -0.03306      -0.03091
     2  C(13)              0.00005       0.05559       0.01983       0.01854
     3  C(13)             -0.00033      -0.37523      -0.13389      -0.12516
     4  C(13)              0.00285       3.19902       1.14149       1.06708
     5  N(14)              0.00084       0.27263       0.09728       0.09094
     6  C(13)              0.00416       4.67148       1.66690       1.55824
     7  N(14)             -0.01010      -3.26307      -1.16434      -1.08844
     8  C(13)              0.00001       0.00724       0.00258       0.00241
     9  C(13)              0.00005       0.05218       0.01862       0.01741
    10  C(13)              0.00021       0.24165       0.08623       0.08061
    11  C(13)              0.00391       4.40009       1.57006       1.46771
    12  N(14)             -0.00034      -0.11063      -0.03947      -0.03690
    13  C(13)              0.00180       2.02840       0.72378       0.67660
    14  N(14)             -0.01675      -5.41220      -1.93121      -1.80532
    15  C(13)              0.00005       0.06148       0.02194       0.02051
    16  C(13)              0.00030       0.33352       0.11901       0.11125
    17  C(13)              0.00295       3.31383       1.18246       1.10538
    18  C(13)              0.00835       9.39172       3.35120       3.13274
    19  N(14)             -0.00124      -0.40154      -0.14328      -0.13394
    20  C(13)             -0.01030     -11.57918      -4.13174      -3.86240
    21  N(14)              0.02114       6.82960       2.43697       2.27811
    22  H(1)              -0.00001      -0.05081      -0.01813      -0.01695
    23  H(1)               0.00000       0.01171       0.00418       0.00391
    24  H(1)               0.00000       0.00540       0.00193       0.00180
    25  H(1)              -0.00001      -0.02891      -0.01032      -0.00964
    26  H(1)               0.00001       0.02866       0.01023       0.00956
    27  H(1)              -0.00002      -0.10764      -0.03841      -0.03590
    28  H(1)              -0.00001      -0.04144      -0.01479      -0.01382
    29  H(1)              -0.00015      -0.65007      -0.23196      -0.21684
    30  H(1)               0.00000       0.00814       0.00290       0.00271
    31  H(1)               0.00000      -0.00216      -0.00077      -0.00072
    32  H(1)               0.00000       0.00076       0.00027       0.00025
    33  H(1)               0.00000      -0.00695      -0.00248      -0.00232
    34  H(1)               0.00002       0.10806       0.03856       0.03604
    35  H(1)               0.00004       0.17000       0.06066       0.05671
    36  H(1)              -0.00009      -0.38277      -0.13658      -0.12768
    37  H(1)              -0.00025      -1.11509      -0.39789      -0.37196
    38  H(1)               0.00000       0.00230       0.00082       0.00077
    39  H(1)               0.00000       0.00084       0.00030       0.00028
    40  H(1)               0.00000      -0.00109      -0.00039      -0.00036
    41  H(1)               0.00005       0.24100       0.08599       0.08039
    42  H(1)               0.00003       0.11632       0.04151       0.03880
    43  H(1)               0.00044       1.98307       0.70761       0.66148
    44  H(1)              -0.00013      -0.57929      -0.20671      -0.19323
    45  H(1)               0.00016       0.72053       0.25710       0.24034
    46  O(17)              0.06510     -39.46363     -14.08160     -13.16365
    47  H(1)              -0.00295     -13.20638      -4.71236      -4.40517
    48  H(1)               0.00182       8.13877       2.90412       2.71480
    49  Mn(55)             0.00001       0.00624       0.00223       0.00208
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000455     -0.000277     -0.000179
     2   Atom        0.000438      0.000142     -0.000580
     3   Atom        0.000160      0.000445     -0.000606
     4   Atom       -0.001744      0.007850     -0.006105
     5   Atom       -0.006302      0.009948     -0.003646
     6   Atom       -0.005787      0.008061     -0.002274
     7   Atom        0.003675     -0.012710      0.009035
     8   Atom       -0.000043      0.000187     -0.000143
     9   Atom       -0.000106      0.000786     -0.000679
    10   Atom       -0.001312      0.002645     -0.001334
    11   Atom       -0.002087      0.007497     -0.005409
    12   Atom       -0.006196      0.005505      0.000691
    13   Atom       -0.009846      0.009615      0.000231
    14   Atom        0.000231     -0.004373      0.004142
    15   Atom        0.000149     -0.000828      0.000679
    16   Atom        0.001146     -0.001331      0.000185
    17   Atom        0.006271     -0.003108     -0.003163
    18   Atom        0.005131     -0.009884      0.004754
    19   Atom        0.004457     -0.002682     -0.001775
    20   Atom        0.007674     -0.007594     -0.000079
    21   Atom        0.034770     -0.024298     -0.010472
    22   Atom        0.000371     -0.000184     -0.000187
    23   Atom        0.000899     -0.000594     -0.000305
    24   Atom        0.000264     -0.000305      0.000041
    25   Atom        0.000656      0.000070     -0.000726
    26   Atom        0.000086      0.000292     -0.000378
    27   Atom        0.004384     -0.000166     -0.004218
    28   Atom       -0.001123      0.000259      0.000864
    29   Atom       -0.002945     -0.000863      0.003809
    30   Atom        0.000134     -0.000103     -0.000032
    31   Atom        0.000017      0.000121     -0.000137
    32   Atom       -0.000273      0.000224      0.000049
    33   Atom        0.000269      0.000447     -0.000717
    34   Atom       -0.000246      0.000768     -0.000522
    35   Atom        0.004408      0.000245     -0.004653
    36   Atom       -0.001367      0.001784     -0.000417
    37   Atom       -0.001013      0.002889     -0.001875
    38   Atom       -0.000042     -0.000757      0.000799
    39   Atom       -0.000174     -0.000874      0.001048
    40   Atom        0.000060     -0.000467      0.000407
    41   Atom        0.000631     -0.000518     -0.000113
    42   Atom        0.000798     -0.000597     -0.000201
    43   Atom       -0.000915     -0.005608      0.006523
    44   Atom        0.001671     -0.000826     -0.000846
    45   Atom        0.004881     -0.002349     -0.002532
    46   Atom        0.011149     -0.037681      0.026532
    47   Atom       -0.006630     -0.007185      0.013815
    48   Atom        0.003717     -0.008827      0.005110
    49   Atom       -0.538699      0.461758      0.076941
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000628     -0.000631     -0.000375
     2   Atom        0.001156     -0.000599     -0.000564
     3   Atom        0.003095     -0.000952     -0.002334
     4   Atom        0.009604     -0.001982     -0.000899
     5   Atom       -0.000545     -0.000876      0.001105
     6   Atom       -0.004004     -0.001620     -0.008336
     7   Atom        0.000351     -0.011705     -0.007577
     8   Atom       -0.000639     -0.000535      0.000583
     9   Atom       -0.001116     -0.000430      0.000599
    10   Atom       -0.001889     -0.000367      0.001928
    11   Atom       -0.008801     -0.000514      0.000998
    12   Atom        0.000421      0.001060     -0.005922
    13   Atom        0.005468     -0.005368     -0.005288
    14   Atom       -0.000808     -0.003991      0.011799
    15   Atom        0.000026      0.001070      0.000081
    16   Atom       -0.000110      0.001896     -0.000085
    17   Atom       -0.001748      0.002914     -0.000428
    18   Atom        0.000278      0.012299      0.001242
    19   Atom       -0.000585     -0.001193      0.001356
    20   Atom       -0.001424      0.000869      0.000966
    21   Atom       -0.003539      0.034616     -0.005040
    22   Atom        0.000394     -0.000385     -0.000206
    23   Atom        0.000502     -0.000830     -0.000263
    24   Atom        0.000452     -0.000708     -0.000405
    25   Atom        0.001138     -0.000298     -0.000247
    26   Atom        0.000785     -0.000375     -0.000452
    27   Atom        0.006721      0.001089      0.000659
    28   Atom        0.000699     -0.000823     -0.001705
    29   Atom       -0.000590      0.001230     -0.004996
    30   Atom       -0.000703     -0.000756      0.000641
    31   Atom       -0.000446     -0.000313      0.000351
    32   Atom       -0.000470     -0.000414      0.000686
    33   Atom       -0.001125     -0.000255      0.000307
    34   Atom       -0.000693     -0.000180      0.000365
    35   Atom       -0.006734     -0.000018      0.000476
    36   Atom       -0.000005      0.000087      0.001471
    37   Atom        0.003465      0.001907      0.003685
    38   Atom        0.000301      0.001185      0.000469
    39   Atom       -0.000137      0.001154     -0.000258
    40   Atom        0.000027      0.000670      0.000039
    41   Atom       -0.000325      0.000886     -0.000205
    42   Atom        0.000212      0.000837      0.000072
    43   Atom        0.000647      0.006580      0.001718
    44   Atom       -0.000359      0.000253     -0.000013
    45   Atom       -0.001613     -0.002662      0.000350
    46   Atom        0.003787      0.064110      0.026205
    47   Atom        0.000856      0.003725      0.006025
    48   Atom       -0.001762      0.011486     -0.000873
    49   Atom        0.074305     -0.365130     -0.187340
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0006    -0.086    -0.031    -0.029 -0.4424  0.8890  0.1177
     1 C(13)  Bbb    -0.0006    -0.076    -0.027    -0.025  0.4686  0.1173  0.8756
              Bcc     0.0012     0.162     0.058     0.054  0.7646  0.4425 -0.4685
 
              Baa    -0.0009    -0.121    -0.043    -0.040 -0.3245  0.7028  0.6330
     2 C(13)  Bbb    -0.0008    -0.114    -0.041    -0.038  0.6303 -0.3383  0.6987
              Bcc     0.0017     0.234     0.084     0.078  0.7053  0.6257 -0.3333
 
              Baa    -0.0033    -0.438    -0.156    -0.146 -0.5295  0.7223  0.4448
     3 C(13)  Bbb    -0.0012    -0.167    -0.059    -0.056  0.6140 -0.0355  0.7885
              Bcc     0.0045     0.604     0.216     0.202  0.5854  0.6907 -0.4246
 
              Baa    -0.0084    -1.124    -0.401    -0.375  0.7591 -0.4219  0.4957
     4 C(13)  Bbb    -0.0056    -0.748    -0.267    -0.250 -0.3806  0.3301  0.8638
              Bcc     0.0140     1.872     0.668     0.624  0.5281  0.8444 -0.0900
 
              Baa    -0.0066    -0.253    -0.090    -0.084  0.9591  0.0128  0.2826
     5 N(14)  Bbb    -0.0035    -0.135    -0.048    -0.045 -0.2804 -0.0900  0.9557
              Bcc     0.0101     0.388     0.138     0.129 -0.0376  0.9959  0.0827
 
              Baa    -0.0099    -1.328    -0.474    -0.443  0.6618  0.4319  0.6127
     6 C(13)  Bbb    -0.0032    -0.430    -0.153    -0.143  0.7352 -0.2145 -0.6430
              Bcc     0.0131     1.758     0.627     0.586 -0.1463  0.8760 -0.4595
 
              Baa    -0.0158    -0.608    -0.217    -0.203  0.2092  0.9033  0.3746
     7 N(14)  Bbb    -0.0038    -0.146    -0.052    -0.049  0.7836 -0.3840  0.4883
              Bcc     0.0196     0.754     0.269     0.252 -0.5849 -0.1914  0.7882
 
              Baa    -0.0006    -0.085    -0.030    -0.028  0.6709 -0.0042  0.7415
     8 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025  0.4864  0.7573 -0.4357
              Bcc     0.0012     0.160     0.057     0.053 -0.5597  0.6530  0.5102
 
              Baa    -0.0009    -0.122    -0.044    -0.041  0.4647 -0.0070  0.8854
     9 C(13)  Bbb    -0.0009    -0.115    -0.041    -0.038  0.7027  0.6113 -0.3640
              Bcc     0.0018     0.237     0.084     0.079 -0.5387  0.7914  0.2890
 
              Baa    -0.0024    -0.322    -0.115    -0.107 -0.6005 -0.4715  0.6458
    10 C(13)  Bbb    -0.0017    -0.227    -0.081    -0.076  0.7279  0.0121  0.6856
              Bcc     0.0041     0.549     0.196     0.183 -0.3311  0.8818  0.3359
 
              Baa    -0.0073    -0.982    -0.350    -0.328  0.8581  0.5122 -0.0369
    11 C(13)  Bbb    -0.0055    -0.735    -0.262    -0.245  0.0631 -0.0339  0.9974
              Bcc     0.0128     1.717     0.613     0.573 -0.5097  0.8582  0.0614
 
              Baa    -0.0066    -0.254    -0.091    -0.085  0.9468 -0.1676 -0.2747
    12 N(14)  Bbb    -0.0029    -0.112    -0.040    -0.038  0.3214  0.5339  0.7821
              Bcc     0.0095     0.366     0.131     0.122 -0.0156  0.8288 -0.5594
 
              Baa    -0.0126    -1.693    -0.604    -0.565  0.9327 -0.1515  0.3273
    13 C(13)  Bbb    -0.0016    -0.210    -0.075    -0.070 -0.2130  0.5010  0.8388
              Bcc     0.0142     1.903     0.679     0.635  0.2911  0.8521 -0.4350
 
              Baa    -0.0129    -0.496    -0.177    -0.166 -0.1290  0.8005 -0.5854
    14 N(14)  Bbb    -0.0006    -0.024    -0.008    -0.008  0.9534  0.2625  0.1489
              Bcc     0.0135     0.520     0.186     0.173 -0.2728  0.5389  0.7970
 
              Baa    -0.0008    -0.112    -0.040    -0.037  0.1346  0.9799 -0.1475
    15 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.7765 -0.1968 -0.5986
              Bcc     0.0015     0.204     0.073     0.068  0.6156  0.0340  0.7874
 
              Baa    -0.0013    -0.179    -0.064    -0.060  0.0381  0.9992  0.0082
    16 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058 -0.6135  0.0170  0.7895
              Bcc     0.0026     0.352     0.126     0.118  0.7888 -0.0351  0.6137
 
              Baa    -0.0040    -0.536    -0.191    -0.179 -0.2885 -0.1090  0.9513
    17 C(13)  Bbb    -0.0034    -0.457    -0.163    -0.153  0.1311  0.9796  0.1520
              Bcc     0.0074     0.994     0.355     0.332  0.9485 -0.1686  0.2683
 
              Baa    -0.0101    -1.355    -0.484    -0.452  0.1442  0.9690 -0.2004
    18 C(13)  Bbb    -0.0072    -0.964    -0.344    -0.322  0.6881 -0.2437 -0.6835
              Bcc     0.0173     2.319     0.828     0.774  0.7112  0.0394  0.7019
 
              Baa    -0.0037    -0.141    -0.050    -0.047 -0.0295  0.8032 -0.5950
    19 N(14)  Bbb    -0.0011    -0.043    -0.015    -0.014  0.2283  0.5849  0.7783
              Bcc     0.0048     0.184     0.066     0.061  0.9731 -0.1128 -0.2006
 
              Baa    -0.0079    -1.056    -0.377    -0.352  0.0978  0.9862 -0.1332
    20 C(13)  Bbb     0.0000    -0.002    -0.001    -0.001 -0.0853  0.1417  0.9862
              Bcc     0.0079     1.058     0.377     0.353  0.9915 -0.0851  0.0979
 
              Baa    -0.0305    -1.176    -0.420    -0.392 -0.4058  0.4258  0.8087
    21 N(14)  Bbb    -0.0234    -0.902    -0.322    -0.301  0.2599  0.9021 -0.3446
              Bcc     0.0539     2.078     0.742     0.693  0.8762 -0.0704  0.4768
 
              Baa    -0.0004    -0.209    -0.075    -0.070 -0.1617  0.8317  0.5311
    22 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068  0.5676 -0.3619  0.7395
              Bcc     0.0008     0.413     0.147     0.138  0.8072  0.4210 -0.4136
 
              Baa    -0.0008    -0.400    -0.143    -0.134 -0.1109  0.9325  0.3437
    23 H(1)   Bbb    -0.0007    -0.388    -0.138    -0.129  0.5001 -0.2465  0.8301
              Bcc     0.0015     0.788     0.281     0.263  0.8588  0.2639 -0.4391
 
              Baa    -0.0006    -0.308    -0.110    -0.103  0.2820  0.6211  0.7312
    24 H(1)   Bbb    -0.0006    -0.294    -0.105    -0.098 -0.6584  0.6797 -0.3235
              Bcc     0.0011     0.601     0.215     0.201  0.6979  0.3902 -0.6006
 
              Baa    -0.0008    -0.436    -0.156    -0.146 -0.5024  0.7592  0.4138
    25 H(1)   Bbb    -0.0008    -0.418    -0.149    -0.140  0.3749 -0.2400  0.8955
              Bcc     0.0016     0.855     0.305     0.285  0.7791  0.6050 -0.1641
 
              Baa    -0.0006    -0.328    -0.117    -0.109 -0.4314  0.6727  0.6011
    26 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104  0.6594 -0.2196  0.7190
              Bcc     0.0012     0.640     0.228     0.213  0.6156  0.7066 -0.3489
 
              Baa    -0.0050    -2.669    -0.952    -0.890 -0.5871  0.7963  0.1456
    27 H(1)   Bbb    -0.0043    -2.306    -0.823    -0.769  0.0101 -0.1727  0.9849
              Bcc     0.0093     4.975     1.775     1.659  0.8094  0.5798  0.0933
 
              Baa    -0.0014    -0.766    -0.273    -0.256  0.9603 -0.1976  0.1971
    28 H(1)   Bbb    -0.0012    -0.624    -0.223    -0.208  0.0237  0.7614  0.6479
              Bcc     0.0026     1.390     0.496     0.464 -0.2781 -0.6175  0.7358
 
              Baa    -0.0041    -2.171    -0.775    -0.724 -0.1670  0.8207  0.5465
    29 H(1)   Bbb    -0.0031    -1.654    -0.590    -0.552  0.9770  0.2124 -0.0204
              Bcc     0.0072     3.825     1.365     1.276  0.1328 -0.5305  0.8372
 
              Baa    -0.0007    -0.381    -0.136    -0.127  0.3918 -0.4125  0.8224
    30 H(1)   Bbb    -0.0007    -0.372    -0.133    -0.124  0.6715  0.7392  0.0509
              Bcc     0.0014     0.753     0.269     0.251  0.6289 -0.5323 -0.5667
 
              Baa    -0.0004    -0.204    -0.073    -0.068  0.3287 -0.3268  0.8861
    31 H(1)   Bbb    -0.0004    -0.203    -0.072    -0.068  0.7380  0.6744 -0.0250
              Bcc     0.0008     0.407     0.145     0.136 -0.5893  0.6621  0.4629
 
              Baa    -0.0006    -0.297    -0.106    -0.099  0.9012  0.4031  0.1591
    32 H(1)   Bbb    -0.0006    -0.296    -0.106    -0.099  0.1339 -0.6083  0.7824
              Bcc     0.0011     0.593     0.212     0.198 -0.4122  0.6838  0.6022
 
              Baa    -0.0008    -0.427    -0.152    -0.143 -0.3190 -0.4873  0.8129
    33 H(1)   Bbb    -0.0008    -0.403    -0.144    -0.135  0.6730  0.4875  0.5563
              Bcc     0.0016     0.831     0.296     0.277 -0.6673  0.7245  0.1724
 
              Baa    -0.0006    -0.330    -0.118    -0.110 -0.0799 -0.2909  0.9534
    34 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106  0.8944  0.4014  0.1974
              Bcc     0.0012     0.649     0.231     0.216 -0.4402  0.8684  0.2281
 
              Baa    -0.0051    -2.702    -0.964    -0.901 -0.4256 -0.6005  0.6770
    35 H(1)   Bbb    -0.0043    -2.303    -0.822    -0.768  0.4148  0.5355  0.7357
              Bcc     0.0094     5.005     1.786     1.670  0.8043 -0.5939 -0.0212
 
              Baa    -0.0014    -0.744    -0.265    -0.248  0.9488  0.1338 -0.2861
    36 H(1)   Bbb    -0.0011    -0.601    -0.214    -0.200  0.3157 -0.4275  0.8471
              Bcc     0.0025     1.345     0.480     0.449  0.0090  0.8941  0.4478
 
              Baa    -0.0039    -2.071    -0.739    -0.691 -0.0169 -0.4713  0.8818
    37 H(1)   Bbb    -0.0030    -1.598    -0.570    -0.533  0.8938 -0.4024 -0.1979
              Bcc     0.0069     3.669     1.309     1.224  0.4481  0.7848  0.4281
 
              Baa    -0.0009    -0.482    -0.172    -0.161  0.4837  0.6974 -0.5288
    38 H(1)   Bbb    -0.0009    -0.457    -0.163    -0.152 -0.6712  0.6834  0.2872
              Bcc     0.0018     0.938     0.335     0.313  0.5617  0.2160  0.7987
 
              Baa    -0.0009    -0.487    -0.174    -0.162 -0.2418  0.9334  0.2652
    39 H(1)   Bbb    -0.0009    -0.460    -0.164    -0.154  0.8243  0.3418 -0.4514
              Bcc     0.0018     0.947     0.338     0.316  0.5119 -0.1095  0.8520
 
              Baa    -0.0005    -0.250    -0.089    -0.084  0.1644  0.9718 -0.1690
    40 H(1)   Bbb    -0.0005    -0.244    -0.087    -0.082  0.7738 -0.2333 -0.5889
              Bcc     0.0009     0.495     0.177     0.165  0.6117  0.0340  0.7904
 
              Baa    -0.0007    -0.375    -0.134    -0.125 -0.5653 -0.0826  0.8207
    41 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106  0.1248  0.9750  0.1841
              Bcc     0.0013     0.694     0.248     0.231  0.8154 -0.2065  0.5408
 
              Baa    -0.0007    -0.373    -0.133    -0.124 -0.4795  0.4760  0.7373
    42 H(1)   Bbb    -0.0006    -0.320    -0.114    -0.107  0.1475  0.8719 -0.4670
              Bcc     0.0013     0.693     0.247     0.231  0.8651  0.1152  0.4882
 
              Baa    -0.0059    -3.144    -1.122    -1.049  0.1702  0.9598 -0.2231
    43 H(1)   Bbb    -0.0047    -2.493    -0.890    -0.832  0.8498 -0.2576 -0.4599
              Bcc     0.0106     5.637     2.011     1.880  0.4989  0.1113  0.8595
 
              Baa    -0.0009    -0.478    -0.171    -0.159  0.1677  0.7380 -0.6536
    44 H(1)   Bbb    -0.0009    -0.454    -0.162    -0.151  0.0187  0.6605  0.7506
              Bcc     0.0017     0.932     0.333     0.311  0.9857 -0.1381  0.0969
 
              Baa    -0.0034    -1.826    -0.652    -0.609  0.3343  0.2020  0.9205
    45 H(1)   Bbb    -0.0026    -1.407    -0.502    -0.469  0.1165  0.9604 -0.2531
              Bcc     0.0061     3.233     1.154     1.078  0.9352 -0.1919 -0.2976
 
              Baa    -0.0582     4.209     1.502     1.404  0.4988  0.6464 -0.5775
    46 O(17)  Bbb    -0.0292     2.113     0.754     0.705 -0.5859  0.7424  0.3249
              Bcc     0.0874    -6.322    -2.256    -2.109  0.6387  0.1763  0.7490
 
              Baa    -0.0088    -4.696    -1.676    -1.567  0.0838  0.9594 -0.2694
    47 H(1)   Bbb    -0.0073    -3.875    -1.383    -1.292  0.9826 -0.1246 -0.1380
              Bcc     0.0161     8.571     3.058     2.859  0.1660  0.2531  0.9531
 
              Baa    -0.0092    -4.901    -1.749    -1.635  0.2736  0.9481 -0.1619
    48 H(1)   Bbb    -0.0069    -3.666    -1.308    -1.223  0.6751 -0.3092 -0.6698
              Bcc     0.0161     8.567     3.057     2.858  0.6851 -0.0739  0.7247
 
              Baa    -0.7086   -93.490   -33.359   -31.185  0.9058  0.0103  0.4235
    49 Mn(55) Bbb     0.1261    16.642     5.938     5.551 -0.3681  0.5140  0.7748
              Bcc     0.5824    76.848    27.421    25.634  0.2097  0.8577 -0.4694
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   51918.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000095562   -0.001185715    0.000028008
      3        6          -0.002016562   -0.001161600    0.001683154
      4        6          -0.001963919   -0.000586211    0.001942700
      5        7          -0.000382141    0.004725777   -0.009294616
      6        6           0.002769191   -0.001612818    0.004454660
      7        7           0.001397457    0.016168316   -0.017407848
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001173111    0.000932424   -0.000989428
     10        6          -0.001895917    0.002484815    0.001319117
     11        6           0.000465900    0.000946770   -0.001717887
     12        7          -0.002251014   -0.008705309   -0.004331524
     13        6           0.005445131    0.003750851    0.001502643
     14        7          -0.002806232   -0.021235397   -0.010683178
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000078519    0.000132031    0.000816350
     17        6           0.001204516   -0.000225426   -0.000643616
     18        6           0.000291932    0.000582888    0.002859053
     19        7          -0.004711148    0.000524976    0.000153276
     20        6           0.004176667   -0.001638934   -0.003829201
     21        7          -0.013119447    0.003073370    0.006323923
     22        1           0.000929131    0.000235934   -0.000477033
     23        1          -0.000792257    0.001706849   -0.000153956
     24        1          -0.000706820   -0.000063548   -0.000295554
     25        1          -0.000819691   -0.001032964    0.000263078
     26        1           0.000052927    0.000682145   -0.000614960
     27        1           0.001545420   -0.000450099    0.003283172
     28        1           0.000473327   -0.000924052    0.001505424
     29        1          -0.000072467    0.000418630   -0.000452114
     30        1          -0.000374231    0.000087729    0.000509421
     31        1           0.000619745   -0.000392323   -0.000729003
     32        1          -0.000485278    0.000234824    0.000066493
     33        1          -0.000379677    0.000449280    0.000149763
     34        1           0.000182089   -0.000668556   -0.000109110
     35        1          -0.001050795    0.001090059    0.005026326
     36        1           0.000773373    0.001295210    0.000800198
     37        1           0.000014880   -0.000501077    0.000121279
     38        1           0.000293633    0.000443674    0.000254120
     39        1           0.000188061   -0.000379347    0.000488964
     40        1          -0.000440468   -0.000034327   -0.000372752
     41        1          -0.000120552    0.000243627   -0.000360966
     42        1          -0.000190265   -0.000347694   -0.000263675
     43        1           0.000625746    0.000246483    0.000416488
     44        1           0.001130298   -0.000213465   -0.000611462
     45        1           0.000992162    0.000020469   -0.000273477
     46        8          -0.084438611    0.023824053    0.005513337
     47        1          -0.005150295   -0.002271112   -0.007556504
     48        1           0.060775356   -0.021748415   -0.025048865
     49       25           0.039027430    0.003090108    0.044572470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.084438611 RMS     0.011048399

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.068092116 RMS     0.005397091
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00816   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03904   0.04031   0.04112   0.04739   0.04875
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05491   0.05514   0.05530   0.05550   0.06755
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10579   0.11174
     Eigenvalues ---    0.11559   0.11685   0.12790   0.12816   0.12831
     Eigenvalues ---    0.14412   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.19879   0.20712   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22941   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23874   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.10624528D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.842
 Iteration  1 RMS(Cart)=  0.06045285 RMS(Int)=  0.00075948
 Iteration  2 RMS(Cart)=  0.00133189 RMS(Int)=  0.00007945
 Iteration  3 RMS(Cart)=  0.00000277 RMS(Int)=  0.00007942
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00007942
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00057   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00156   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00156   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00084   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00063   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00098   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00058   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00018   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00037   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00063   0.00000   0.00149   0.00157   2.93676
    R2        2.07183  -0.00103   0.00000  -0.00234  -0.00238   2.06944
    R3        2.06677   0.00181   0.00000   0.00406   0.00402   2.07080
    R4        2.07596  -0.00067   0.00000  -0.00153  -0.00149   2.07447
    R5        2.83628   0.00135   0.00000   0.00341   0.00345   2.83973
    R6        2.06903   0.00042   0.00000   0.00095   0.00095   2.06998
    R7        2.07738  -0.00082   0.00000  -0.00187  -0.00187   2.07551
    R8        2.61666  -0.00033   0.00000  -0.00018  -0.00022   2.61644
    R9        2.65399  -0.00146   0.00000  -0.00320  -0.00315   2.65085
   R10        2.65914   0.00346   0.00000   0.00700   0.00697   2.66611
   R11        2.04559  -0.00355   0.00000  -0.00770  -0.00770   2.03788
   R12        2.58824  -0.00342   0.00000  -0.00582  -0.00574   2.58250
   R13        1.91304   0.00182   0.00000   0.00314   0.00314   1.91619
   R14        2.53984   0.00044   0.00000   0.00083   0.00082   2.54067
   R15        2.03555  -0.00013   0.00000  -0.00027  -0.00027   2.03528
   R16        3.94638  -0.02020   0.00000  -0.11616  -0.11615   3.83023
   R17        2.93407   0.00086   0.00000   0.00233   0.00234   2.93642
   R18        2.07168   0.00013   0.00000   0.00029   0.00023   2.07191
   R19        2.07148  -0.00095   0.00000  -0.00214  -0.00208   2.06940
   R20        2.07489  -0.00033   0.00000  -0.00074  -0.00075   2.07414
   R21        2.83680   0.00050   0.00000   0.00257   0.00251   2.83931
   R22        2.06986   0.00017   0.00000   0.00038   0.00038   2.07024
   R23        2.07699  -0.00058   0.00000  -0.00132  -0.00132   2.07567
   R24        2.61656  -0.00076   0.00000  -0.00095  -0.00100   2.61556
   R25        2.65338  -0.00046   0.00000  -0.00121  -0.00119   2.65219
   R26        2.65675   0.00388   0.00000   0.00801   0.00796   2.66471
   R27        2.04088  -0.00121   0.00000  -0.00262  -0.00262   2.03827
   R28        2.58794  -0.00330   0.00000  -0.00504  -0.00505   2.58289
   R29        1.91318   0.00170   0.00000   0.00294   0.00294   1.91612
   R30        2.53812   0.00151   0.00000   0.00252   0.00250   2.54062
   R31        2.03590   0.00002   0.00000   0.00005   0.00005   2.03596
   R32        3.94348  -0.02175   0.00000  -0.12273  -0.12280   3.82068
   R33        2.92092  -0.00017   0.00000  -0.00109  -0.00110   2.91982
   R34        2.07291   0.00025   0.00000   0.00056   0.00053   2.07345
   R35        2.07294   0.00031   0.00000   0.00071   0.00076   2.07371
   R36        2.06931  -0.00058   0.00000  -0.00130  -0.00133   2.06798
   R37        2.84304   0.00043   0.00000   0.00170   0.00173   2.84477
   R38        2.07812  -0.00029   0.00000  -0.00067  -0.00067   2.07745
   R39        2.07824  -0.00029   0.00000  -0.00066  -0.00066   2.07758
   R40        2.61368   0.00144   0.00000   0.00379   0.00383   2.61751
   R41        2.65250  -0.00007   0.00000  -0.00128  -0.00128   2.65121
   R42        2.65707   0.00371   0.00000   0.00834   0.00838   2.66544
   R43        2.03525   0.00008   0.00000   0.00017   0.00017   2.03542
   R44        2.59435  -0.00326   0.00000  -0.00636  -0.00638   2.58797
   R45        1.91486   0.00130   0.00000   0.00226   0.00226   1.91712
   R46        2.53274   0.00455   0.00000   0.00656   0.00655   2.53930
   R47        2.03778   0.00014   0.00000   0.00029   0.00029   2.03807
   R48        3.95513  -0.00899   0.00000  -0.04990  -0.04987   3.90526
   R49        1.83648   0.00713   0.00000   0.01070   0.01070   1.84718
   R50        2.04090  -0.06809   0.00000  -0.14671  -0.14671   1.89419
   R51        3.61811   0.03912   0.00000   0.15951   0.15951   3.77763
    A1        1.92231  -0.00069   0.00000  -0.00374  -0.00374   1.91857
    A2        1.93508   0.00078   0.00000   0.00392   0.00391   1.93900
    A3        1.94909   0.00043   0.00000   0.00213   0.00208   1.95116
    A4        1.88812  -0.00015   0.00000  -0.00112  -0.00106   1.88705
    A5        1.87765  -0.00007   0.00000  -0.00119  -0.00119   1.87646
    A6        1.88953  -0.00034   0.00000  -0.00019  -0.00020   1.88933
    A7        1.95477   0.00058   0.00000   0.00357   0.00363   1.95839
    A8        1.91177  -0.00034   0.00000   0.00031   0.00022   1.91199
    A9        1.91538   0.00003   0.00000  -0.00179  -0.00177   1.91361
   A10        1.88245   0.00070   0.00000   0.00657   0.00654   1.88899
   A11        1.93275  -0.00073   0.00000  -0.00530  -0.00531   1.92744
   A12        1.86415  -0.00028   0.00000  -0.00352  -0.00350   1.86065
   A13        2.28910   0.00306   0.00000   0.01016   0.01008   2.29918
   A14        2.15527  -0.00019   0.00000  -0.00019  -0.00009   2.15518
   A15        1.83530  -0.00285   0.00000  -0.00945  -0.00949   1.82581
   A16        1.90900   0.00104   0.00000   0.00477   0.00475   1.91374
   A17        2.23143  -0.00124   0.00000  -0.00572  -0.00575   2.22568
   A18        2.14256   0.00020   0.00000   0.00068   0.00065   2.14320
   A19        1.90030   0.00441   0.00000   0.01257   0.01258   1.91288
   A20        2.18869  -0.00211   0.00000  -0.00590  -0.00592   2.18278
   A21        2.19412  -0.00230   0.00000  -0.00673  -0.00674   2.18738
   A22        1.91479  -0.00125   0.00000  -0.00484  -0.00490   1.90989
   A23        2.16234   0.00120   0.00000   0.00488   0.00488   2.16722
   A24        2.20581   0.00003   0.00000  -0.00030  -0.00031   2.20550
   A25        1.86521  -0.00133   0.00000  -0.00273  -0.00276   1.86245
   A26        2.08466   0.00725   0.00000   0.02247   0.02234   2.10700
   A27        2.31875  -0.00592   0.00000  -0.01892  -0.01876   2.29999
   A28        1.93328   0.00087   0.00000   0.00452   0.00455   1.93782
   A29        1.92502  -0.00092   0.00000  -0.00506  -0.00509   1.91993
   A30        1.94900   0.00032   0.00000   0.00177   0.00176   1.95076
   A31        1.88833  -0.00012   0.00000  -0.00120  -0.00119   1.88714
   A32        1.88658  -0.00020   0.00000   0.00102   0.00105   1.88763
   A33        1.87959   0.00002   0.00000  -0.00119  -0.00123   1.87836
   A34        1.95609  -0.00040   0.00000   0.00326   0.00310   1.95919
   A35        1.91112  -0.00008   0.00000  -0.00060  -0.00058   1.91053
   A36        1.91584   0.00032   0.00000  -0.00083  -0.00075   1.91508
   A37        1.89025   0.00063   0.00000   0.00328   0.00332   1.89356
   A38        1.92865  -0.00033   0.00000  -0.00429  -0.00425   1.92440
   A39        1.85912  -0.00013   0.00000  -0.00096  -0.00098   1.85815
   A40        2.29997   0.00116   0.00000   0.00378   0.00373   2.30371
   A41        2.14717   0.00066   0.00000   0.00353   0.00355   2.15073
   A42        1.83334  -0.00184   0.00000  -0.00751  -0.00749   1.82585
   A43        1.91064  -0.00012   0.00000   0.00206   0.00198   1.91262
   A44        2.24997  -0.00324   0.00000  -0.01538  -0.01541   2.23456
   A45        2.12072   0.00345   0.00000   0.01424   0.01423   2.13496
   A46        1.90109   0.00425   0.00000   0.01265   0.01263   1.91372
   A47        2.18855  -0.00204   0.00000  -0.00591  -0.00590   2.18265
   A48        2.19327  -0.00221   0.00000  -0.00668  -0.00667   2.18659
   A49        1.91460  -0.00215   0.00000  -0.00736  -0.00741   1.90719
   A50        2.16615   0.00147   0.00000   0.00532   0.00533   2.17148
   A51        2.20212   0.00068   0.00000   0.00188   0.00190   2.20402
   A52        1.86494  -0.00012   0.00000   0.00047   0.00046   1.86540
   A53        2.12916   0.00613   0.00000   0.01646   0.01641   2.14557
   A54        2.28637  -0.00606   0.00000  -0.01743  -0.01739   2.26898
   A55        1.94392   0.00026   0.00000   0.00159   0.00160   1.94552
   A56        1.94267   0.00030   0.00000   0.00182   0.00178   1.94446
   A57        1.92037  -0.00022   0.00000  -0.00189  -0.00188   1.91849
   A58        1.89654   0.00009   0.00000   0.00208   0.00206   1.89859
   A59        1.87881  -0.00022   0.00000  -0.00187  -0.00184   1.87697
   A60        1.87922  -0.00024   0.00000  -0.00192  -0.00194   1.87729
   A61        1.95429   0.00215   0.00000   0.01060   0.01067   1.96497
   A62        1.90911  -0.00024   0.00000  -0.00064  -0.00063   1.90848
   A63        1.90936  -0.00046   0.00000  -0.00099  -0.00104   1.90832
   A64        1.91471  -0.00084   0.00000  -0.00378  -0.00381   1.91089
   A65        1.91618  -0.00089   0.00000  -0.00432  -0.00435   1.91183
   A66        1.85766   0.00018   0.00000  -0.00150  -0.00150   1.85616
   A67        2.28160   0.00158   0.00000   0.00844   0.00851   2.29011
   A68        2.17618  -0.00214   0.00000  -0.00929  -0.00935   2.16683
   A69        1.82541   0.00056   0.00000   0.00085   0.00084   1.82625
   A70        1.92095  -0.00158   0.00000  -0.00427  -0.00428   1.91667
   A71        2.23693   0.00002   0.00000  -0.00128  -0.00128   2.23566
   A72        2.12528   0.00156   0.00000   0.00553   0.00554   2.13081
   A73        1.90372   0.00210   0.00000   0.00497   0.00498   1.90871
   A74        2.19236  -0.00100   0.00000  -0.00228  -0.00229   2.19007
   A75        2.18710  -0.00109   0.00000  -0.00269  -0.00270   2.18441
   A76        1.91568  -0.00062   0.00000  -0.00169  -0.00168   1.91400
   A77        2.16702  -0.00071   0.00000  -0.00364  -0.00365   2.16337
   A78        2.20049   0.00133   0.00000   0.00534   0.00533   2.20581
   A79        1.85901  -0.00045   0.00000   0.00014   0.00013   1.85914
   A80        2.05464   0.00474   0.00000   0.01857   0.01867   2.07331
   A81        2.36697  -0.00427   0.00000  -0.01856  -0.01864   2.34832
   A82        1.97319  -0.01191   0.00000  -0.04937  -0.04994   1.92325
   A83        2.25524   0.00011   0.00000   0.00344   0.00289   2.25813
   A84        2.00578   0.01343   0.00000   0.06220   0.06165   2.06743
   A85        1.87549  -0.00169   0.00000  -0.00945  -0.00960   1.86589
   A86        1.78300  -0.00077   0.00000   0.00044   0.00057   1.78357
   A87        1.86664   0.00111   0.00000   0.00632   0.00604   1.87268
   A88        1.76333   0.00044   0.00000   0.00471   0.00471   1.76804
   A89        1.85686  -0.00212   0.00000  -0.01776  -0.01760   1.83926
   A90        2.28854   0.00225   0.00000   0.01169   0.01158   2.30012
    D1        3.11067   0.00057   0.00000   0.00612   0.00614   3.11680
    D2        1.02287  -0.00046   0.00000  -0.00460  -0.00457   1.01830
    D3       -1.01843   0.00005   0.00000   0.00052   0.00056  -1.01787
    D4        1.02143   0.00070   0.00000   0.00744   0.00739   1.02882
    D5       -1.06637  -0.00033   0.00000  -0.00328  -0.00331  -1.06968
    D6       -3.10767   0.00019   0.00000   0.00183   0.00182  -3.10585
    D7       -1.08738   0.00031   0.00000   0.00352   0.00350  -1.08388
    D8        3.10801  -0.00072   0.00000  -0.00720  -0.00720   3.10081
    D9        1.06670  -0.00021   0.00000  -0.00208  -0.00207   1.06463
   D10       -1.80692  -0.00032   0.00000  -0.00986  -0.00983  -1.81676
   D11        1.23059  -0.00016   0.00000  -0.00272  -0.00265   1.22794
   D12        0.29798   0.00008   0.00000  -0.00295  -0.00294   0.29505
   D13       -2.94769   0.00025   0.00000   0.00419   0.00424  -2.94344
   D14        2.33199  -0.00025   0.00000  -0.00625  -0.00626   2.32573
   D15       -0.91368  -0.00008   0.00000   0.00089   0.00092  -0.91276
   D16        3.03554   0.00093   0.00000   0.02006   0.02005   3.05559
   D17       -0.12740   0.00046   0.00000   0.00596   0.00596  -0.12144
   D18       -0.01617   0.00073   0.00000   0.01368   0.01365  -0.00252
   D19        3.10408   0.00025   0.00000  -0.00042  -0.00044   3.10364
   D20       -3.05221  -0.00065   0.00000  -0.01179  -0.01174  -3.06395
   D21        0.10184  -0.00032   0.00000  -0.00612  -0.00609   0.09575
   D22        0.00825  -0.00024   0.00000  -0.00531  -0.00529   0.00296
   D23       -3.12088   0.00009   0.00000   0.00037   0.00036  -3.12052
   D24        0.01836  -0.00093   0.00000  -0.01715  -0.01716   0.00120
   D25       -2.96356  -0.00017   0.00000  -0.01927  -0.01938  -2.98294
   D26       -3.10319  -0.00046   0.00000  -0.00381  -0.00377  -3.10696
   D27        0.19807   0.00030   0.00000  -0.00593  -0.00599   0.19209
   D28        0.00304  -0.00034   0.00000  -0.00539  -0.00539  -0.00235
   D29       -3.11624   0.00048   0.00000   0.00677   0.00673  -3.10951
   D30        3.13212  -0.00067   0.00000  -0.01108  -0.01105   3.12108
   D31        0.01284   0.00015   0.00000   0.00108   0.00107   0.01391
   D32       -0.01294   0.00079   0.00000   0.01373   0.01365   0.00071
   D33        2.93864   0.00172   0.00000   0.02207   0.02190   2.96054
   D34        3.10564  -0.00004   0.00000   0.00126   0.00128   3.10693
   D35       -0.22596   0.00089   0.00000   0.00961   0.00953  -0.21643
   D36        1.63405  -0.00167   0.00000  -0.02223  -0.02225   1.61180
   D37       -2.80189  -0.00201   0.00000  -0.01987  -0.01988  -2.82177
   D38       -0.35382   0.00104   0.00000  -0.00037  -0.00040  -0.35422
   D39       -1.29847  -0.00174   0.00000  -0.02857  -0.02853  -1.32701
   D40        0.54877  -0.00208   0.00000  -0.02621  -0.02617   0.52260
   D41        2.99684   0.00097   0.00000  -0.00671  -0.00668   2.99015
   D42       -1.02887  -0.00058   0.00000  -0.00592  -0.00594  -1.03481
   D43        1.06913  -0.00009   0.00000  -0.00009  -0.00015   1.06899
   D44        3.10424  -0.00011   0.00000  -0.00208  -0.00210   3.10215
   D45       -3.11897  -0.00039   0.00000  -0.00405  -0.00406  -3.12303
   D46       -1.02097   0.00010   0.00000   0.00178   0.00174  -1.01923
   D47        1.01414   0.00008   0.00000  -0.00021  -0.00021   1.01393
   D48        1.07489  -0.00001   0.00000  -0.00033  -0.00027   1.07462
   D49       -3.11030   0.00047   0.00000   0.00550   0.00553  -3.10477
   D50       -1.07519   0.00045   0.00000   0.00351   0.00358  -1.07161
   D51        1.76300  -0.00017   0.00000   0.00122   0.00119   1.76419
   D52       -1.28731   0.00037   0.00000   0.00502   0.00500  -1.28231
   D53       -0.34711  -0.00024   0.00000  -0.00228  -0.00228  -0.34939
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   D55       -2.37735  -0.00027   0.00000  -0.00065  -0.00067  -2.37802
   D56        0.85553   0.00027   0.00000   0.00315   0.00314   0.85866
   D57       -3.04827   0.00009   0.00000  -0.00865  -0.00859  -3.05686
   D58        0.15897  -0.00164   0.00000  -0.02557  -0.02543   0.13354
   D59        0.01410  -0.00030   0.00000  -0.01160  -0.01154   0.00256
   D60       -3.06184  -0.00203   0.00000  -0.02852  -0.02838  -3.09022
   D61        3.06591  -0.00044   0.00000   0.00032   0.00031   3.06622
   D62       -0.10004  -0.00003   0.00000   0.00289   0.00289  -0.09716
   D63       -0.00524  -0.00013   0.00000   0.00287   0.00286  -0.00238
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   D66        3.05258  -0.00044   0.00000   0.00881   0.00864   3.06122
   D67        3.06370   0.00190   0.00000   0.03033   0.03056   3.09425
   D68       -0.14892   0.00085   0.00000   0.02298   0.02306  -0.12587
   D69       -0.00594   0.00052   0.00000   0.00730   0.00726   0.00133
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   D71       -3.12309   0.00010   0.00000   0.00470   0.00466  -3.11843
   D72       -0.00722  -0.00016   0.00000  -0.00182  -0.00179  -0.00902
   D73        0.01448  -0.00070   0.00000  -0.01429  -0.01418   0.00030
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   D75       -3.10073  -0.00044   0.00000  -0.00766  -0.00763  -3.10836
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   D77       -1.18104   0.00207   0.00000   0.03809   0.03818  -1.14286
   D78       -3.04215   0.00324   0.00000   0.03860   0.03863  -3.00352
   D79        0.81338   0.00155   0.00000   0.03246   0.03254   0.84592
   D80        1.87043   0.00122   0.00000   0.03013   0.03015   1.90058
   D81        0.00933   0.00239   0.00000   0.03065   0.03059   0.03992
   D82       -2.41833   0.00070   0.00000   0.02451   0.02450  -2.39383
   D83       -1.05774  -0.00018   0.00000  -0.00206  -0.00202  -1.05976
   D84        3.09912  -0.00037   0.00000  -0.00388  -0.00387   3.09525
   D85        1.07062  -0.00019   0.00000  -0.00116  -0.00112   1.06949
   D86        1.06172   0.00033   0.00000   0.00297   0.00299   1.06471
   D87       -1.06460   0.00013   0.00000   0.00116   0.00114  -1.06346
   D88       -3.09310   0.00031   0.00000   0.00388   0.00388  -3.08922
   D89       -3.13974   0.00008   0.00000   0.00050   0.00049  -3.13925
   D90        1.01713  -0.00012   0.00000  -0.00131  -0.00136   1.01576
   D91       -1.01138   0.00007   0.00000   0.00141   0.00138  -1.01000
   D92        0.03260  -0.00017   0.00000  -0.00020  -0.00025   0.03235
   D93       -3.10652  -0.00029   0.00000  -0.00152  -0.00159  -3.10812
   D94        2.15570   0.00038   0.00000   0.00346   0.00345   2.15915
   D95       -0.98341   0.00026   0.00000   0.00213   0.00210  -0.98131
   D96       -2.09186  -0.00041   0.00000  -0.00307  -0.00306  -2.09492
   D97        1.05221  -0.00053   0.00000  -0.00439  -0.00441   1.04780
   D98       -3.13790  -0.00035   0.00000  -0.00212  -0.00218  -3.14008
   D99        0.01065  -0.00002   0.00000   0.00068   0.00068   0.01133
   D100       0.00159  -0.00025   0.00000  -0.00101  -0.00104   0.00054
   D101      -3.13305   0.00008   0.00000   0.00180   0.00181  -3.13123
   D102       3.13849   0.00034   0.00000   0.00229   0.00234   3.14083
   D103      -0.00168   0.00003   0.00000  -0.00021  -0.00020  -0.00188
   D104      -0.00117   0.00024   0.00000   0.00124   0.00128   0.00011
   D105      -3.14134  -0.00007   0.00000  -0.00126  -0.00126   3.14059
   D106      -0.00144   0.00017   0.00000   0.00041   0.00043  -0.00101
   D107       3.07509   0.00015   0.00000   0.00146   0.00157   3.07665
   D108       3.13372  -0.00014   0.00000  -0.00222  -0.00225   3.13147
   D109      -0.07294  -0.00016   0.00000  -0.00116  -0.00112  -0.07406
   D110       0.00032  -0.00015   0.00000  -0.00105  -0.00107  -0.00076
   D111      -3.14001  -0.00038   0.00000  -0.00323  -0.00324   3.13993
   D112       3.14049   0.00016   0.00000   0.00144   0.00145  -3.14124
   D113       0.00016  -0.00007   0.00000  -0.00073  -0.00072  -0.00056
   D114       0.00067  -0.00001   0.00000   0.00040   0.00040   0.00107
   D115      -3.05854  -0.00055   0.00000  -0.00331  -0.00334  -3.06188
   D116       3.14097   0.00022   0.00000   0.00262   0.00262  -3.13959
   D117       0.08176  -0.00032   0.00000  -0.00109  -0.00111   0.08065
   D118      -1.00429   0.00117   0.00000   0.00893   0.00891  -0.99538
   D119       0.92906  -0.00072   0.00000   0.00044   0.00030   0.92936
   D120       3.08444  -0.00168   0.00000  -0.01216  -0.01222   3.07222
   D121       2.04806   0.00153   0.00000   0.01207   0.01210   2.06016
   D122      -2.30178  -0.00036   0.00000   0.00359   0.00349  -2.29829
   D123      -0.14640  -0.00132   0.00000  -0.00902  -0.00903  -0.15543
   D124      -1.55201  -0.00243   0.00000  -0.02260  -0.02279  -1.57480
   D125       2.73072  -0.00001   0.00000  -0.00638  -0.00638   2.72434
   D126       0.61124  -0.00014   0.00000  -0.00278  -0.00272   0.60851
   D127       1.23148   0.00143   0.00000   0.02705   0.02695   1.25844
   D128      -0.76897   0.00385   0.00000   0.04328   0.04336  -0.72561
   D129      -2.88846   0.00372   0.00000   0.04687   0.04702  -2.84144
         Item               Value     Threshold  Converged?
 Maximum Force            0.068092     0.000450     NO 
 RMS     Force            0.005484     0.000300     NO 
 Maximum Displacement     0.319320     0.001800     NO 
 RMS     Displacement     0.060151     0.001200     NO 
 Predicted change in Energy=-1.688077D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.747342   -3.433245    1.895543
      3          6           0       -1.526470   -2.747436    1.350283
      4          6           0       -1.323378   -2.004018    0.200030
      5          7           0       -0.310675   -2.663756    2.044975
      6          6           0        0.571438   -1.898905    1.334713
      7          7           0       -0.014000   -1.478652    0.199711
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.011734    4.320770    1.151201
     10          6           0       -0.976277    3.420965    0.538275
     11          6           0       -1.072665    2.190540   -0.088210
     12          7           0        0.401986    3.677197    0.605273
     13          6           0        1.090385    2.638417    0.043845
     14          7           0        0.218700    1.711527   -0.390383
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.732227   -0.088585    1.022624
     17          6           0        4.615290   -0.198856    0.019386
     18          6           0        3.251015    0.004016    0.146575
     19          7           0        4.796463   -0.558353   -1.324578
     20          6           0        3.583404   -0.565429   -1.960153
     21          7           0        2.615714   -0.227311   -1.091313
     22          1           0       -4.282753   -3.166295    3.427091
     23          1           0       -3.672621   -1.637062    2.767015
     24          1           0       -2.696863   -2.564473    3.927693
     25          1           0       -3.476771   -3.530701    1.084182
     26          1           0       -2.501266   -4.453086    2.220607
     27          1           0       -2.014659   -1.850259   -0.613260
     28          1           0       -0.113355   -3.116671    2.930487
     29          1           0        1.585955   -1.704786    1.639760
     30          1           0       -2.265986    3.181699    3.015938
     31          1           0       -2.824018    4.863578    3.106578
     32          1           0       -1.091137    4.507579    3.151694
     33          1           0       -2.992082    4.050382    0.743801
     34          1           0       -1.830139    5.363900    0.859006
     35          1           0       -1.966431    1.656269   -0.369499
     36          1           0        0.820351    4.515481    0.993059
     37          1           0        2.162547    2.601329   -0.055379
     38          1           0        4.714452    1.249891    2.438559
     39          1           0        4.541299   -0.482902    2.826944
     40          1           0        6.071620    0.350378    3.127209
     41          1           0        6.279476   -1.040937    1.068299
     42          1           0        6.455371    0.668071    0.686121
     43          1           0        2.702468    0.301861    1.024370
     44          1           0        5.685702   -0.778217   -1.760600
     45          1           0        3.450956   -0.808464   -3.002532
     46          8           0       -0.716845   -0.265234   -2.723865
     47          1           0       -0.660427   -0.824599   -3.523494
     48          1           0       -1.652522    0.073695   -2.603994
     49         25           0        0.554450   -0.115527   -1.188439
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554069   0.000000
     3  C    2.537446   1.502721   0.000000
     4  C    3.596143   2.635361   1.384558   0.000000
     5  N    3.241844   2.559646   1.402767   2.205593   0.000000
     6  C    4.386346   3.699058   2.263066   2.211081   1.366599
     7  N    4.582375   3.763966   2.284994   1.410844   2.213027
     8  C    6.996060   7.715974   7.104815   6.735771   7.118227
     9  C    7.358908   7.824316   7.087641   6.432846   7.244034
    10  C    7.005093   7.208262   6.245898   5.446588   6.303728
    11  C    6.226334   6.194092   5.163217   4.211918   5.356799
    12  N    7.774882   7.882985   6.749066   5.951244   6.541278
    13  C    7.560597   7.417683   6.128795   5.234773   5.837853
    14  N    6.633425   6.363296   5.094888   4.065939   5.035306
    15  C    9.117421   8.812495   7.479587   7.287943   6.283066
    16  C    9.688984   9.157064   7.737282   7.357113   6.647810
    17  C    8.906901   8.257698   6.781428   6.209590   5.868890
    18  C    7.722741   7.131194   5.643028   4.996011   4.838033
    19  N    9.521256   8.691557   7.206001   6.470458   6.470662
    20  C    8.845710   7.947899   6.467686   5.550895   5.967234
    21  N    7.695757   6.925437   5.428638   4.510066   4.933186
    22  H    1.095102   2.185038   3.476445   4.530201   4.235587
    23  H    1.095819   2.200427   2.801075   3.499001   3.588609
    24  H    1.097761   2.210644   2.836606   4.011987   3.041114
    25  H    2.180422   1.095387   2.118487   2.783809   3.420363
    26  H    2.183779   1.098315   2.148705   3.386456   2.833944
    27  H    4.015195   3.055611   2.213313   1.078402   3.260605
    28  H    3.307437   2.847668   2.151807   3.187091   1.014002
    29  H    5.258781   4.672307   3.295164   3.259844   2.163569
    30  H    5.936406   6.726401   6.202897   5.975743   6.239820
    31  H    7.532630   8.385091   7.918064   7.606826   8.006537
    32  H    7.514527   8.208387   7.487980   7.153122   7.298082
    33  H    7.103681   7.575690   6.980413   6.303651   7.345927
    34  H    8.457078   8.905360   8.131872   7.414666   8.255820
    35  H    5.692835   5.625245   4.748035   3.759731   5.218603
    36  H    8.563508   8.759290   7.641017   6.908570   7.343514
    37  H    8.253963   8.020548   6.647859   5.781533   6.184613
    38  H    9.010494   8.826380   7.490799   7.214868   6.381492
    39  H    8.219723   7.918101   6.642776   6.603704   5.376733
    40  H    9.919999   9.675065   8.395528   8.294429   7.140723
    41  H   10.000006   9.375015   7.995277   7.712639   6.856933
    42  H   10.654826  10.147582   8.707272   8.239253   7.663351
    43  H    7.068143   6.664111   5.223825   4.712117   4.349201
    44  H   10.447540   9.567276   8.097582   7.380640   7.348074
    45  H    9.330090   8.324633   6.890674   5.871969   6.562721
    46  O    6.813935   5.958031   4.838957   3.455490   5.353477
    47  H    7.368554   6.366020   5.310465   3.961712   5.874749
    48  H    6.532051   5.808880   4.859113   3.505392   5.559415
    49  Mn   6.333345   5.605356   4.207408   3.003411   4.206765
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344463   0.000000
     8  C    6.783596   6.536621   0.000000
     9  C    6.737270   6.207219   1.553884   0.000000
    10  C    5.597387   5.004682   2.537793   1.502498   0.000000
    11  C    4.631559   3.829705   3.577327   2.637398   1.384095
    12  N    5.626163   5.188478   3.265820   2.557003   1.403478
    13  C    4.745833   4.265468   4.400086   3.698607   2.264494
    14  N    4.016913   3.252630   4.573647   3.762907   2.283102
    15  C    5.256221   5.962703   8.270310   8.388949   7.207196
    16  C    5.477993   5.968970   9.043326   8.912232   7.586538
    17  C    4.579627   4.806320   8.425373   8.100955   6.681165
    18  C    3.494698   3.586286   7.229072   6.880419   5.449676
    19  N    5.169114   5.129421   9.259849   8.734235   7.254634
    20  C    4.658996   4.294217   8.729478   8.053635   6.551654
    21  N    3.585930   3.185591   7.469074   6.864924   5.372883
    22  H    5.435761   5.611273   7.740688   8.148212   7.916441
    23  H    4.486879   4.472320   6.068014   6.392587   6.149893
    24  H    4.224727   4.719599   6.913924   7.455526   7.090418
    25  H    4.371902   4.121163   8.034624   7.987267   7.407844
    26  H    4.092696   4.372388   8.686811   8.852334   8.194907
    27  H    3.238033   2.191267   6.905900   6.418328   5.494549
    28  H    2.120941   3.185925   7.579319   7.879418   7.014841
    29  H    1.077024   2.164425   7.020228   7.034869   5.835377
    30  H    6.057229   5.892491   1.096407   2.199857   2.803464
    31  H    7.771730   7.521300   1.095079   2.185851   3.477278
    32  H    6.863571   6.760872   1.097585   2.210060   2.832646
    33  H    6.960019   6.303588   2.179283   1.095522   2.121763
    34  H    7.664346   7.110102   2.184765   1.098397   2.146380
    35  H    4.688750   3.736806   3.993241   3.068248   2.217794
    36  H    6.428299   6.103702   3.350546   2.843172   2.152363
    37  H    4.971528   4.631271   5.281161   4.673000   3.297945
    38  H    5.319582   5.900478   7.384170   7.505275   6.380363
    39  H    4.471199   5.352067   8.088133   8.296120   7.135953
    40  H    6.206796   6.996453   8.997948   9.220045   8.111962
    41  H    5.778303   6.368193   9.976719   9.874155   8.534368
    42  H    6.452186   6.833577   9.426904   9.233113   7.926517
    43  H    3.079118   3.351042   6.373367   6.196080   4.847500
    44  H    6.082154   6.067950  10.224944   9.681362   8.203652
    45  H    5.319058   4.765441   9.376184   8.567586   7.072890
    46  O    4.560768   3.242479   7.155855   6.142012   4.929191
    47  H    5.125798   3.835089   8.123534   7.081923   5.884093
    48  H    4.934629   3.599347   6.737255   5.680508   4.640622
    49  Mn   3.089825   2.026870   6.370602   5.633822   4.222729
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205825   0.000000
    13  C    2.212876   1.366806   0.000000
    14  N    1.410102   2.211059   1.344438   0.000000
    15  C    7.049946   6.178244   5.328466   5.925808   0.000000
    16  C    7.261882   6.539631   5.471859   5.969587   1.545103
    17  C    6.170383   5.754910   4.525005   4.811182   2.537733
    18  C    4.850796   4.671149   3.408657   3.521200   3.036109
    19  N    6.597855   6.401222   5.082021   5.194323   3.876228
    20  C    5.725253   5.890901   4.527227   4.355450   4.768196
    21  N    4.522871   4.798352   3.439129   3.161656   4.417231
    22  H    7.166428   8.760298   8.603003   7.656980  10.162918
    23  H    5.437151   7.036824   6.955689   6.026988   9.109305
    24  H    6.432390   7.720089   7.516488   6.740212   8.549642
    25  H    6.315602   8.199263   7.745918   6.581171   9.596491
    26  H    7.176998   8.782920   8.241824   7.226198   9.064427
    27  H    4.182235   6.154492   5.497390   4.209975   8.140438
    28  H    6.180558   7.199225   6.550018   5.869406   6.347787
    29  H    5.022720   5.606933   4.653596   4.202626   4.221970
    30  H    3.470179   3.629724   4.515940   4.465209   8.055951
    31  H    4.518743   4.251015   5.445569   5.605559   9.288503
    32  H    3.983213   3.066466   4.232202   4.698924   7.635649
    33  H    2.799181   3.417331   4.376085   4.131070   9.199339
    34  H    3.397234   2.809222   4.077035   4.370189   8.839324
    35  H    1.078604   3.262473   3.237221   2.185930   7.842388
    36  H    3.187162   1.013966   2.120683   3.184031   6.280037
    37  H    3.261353   2.166455   1.077381   2.163912   4.580781
    38  H    6.384364   5.277321   4.560320   5.331773   1.097222
    39  H    6.867460   6.275043   5.421907   5.818210   1.097358
    40  H    8.047728   7.040784   6.289273   6.962962   1.094329
    41  H    8.113811   7.551164   6.443121   6.814456   2.172875
    42  H    7.719381   6.760536   5.751335   6.414337   2.172809
    43  H    4.365383   4.106185   3.003287   3.187128   2.891885
    44  H    7.568747   7.305185   6.003861   6.161528   4.351636
    45  H    6.160394   6.514110   5.170464   4.860160   5.823116
    46  O    3.619961   5.279934   4.399715   3.198120   7.889247
    47  H    4.589356   6.200130   5.271028   4.125674   8.449003
    48  H    3.338628   5.244580   4.594822   3.329270   8.530009
    49  Mn   3.029184   4.198262   3.064304   2.021818   5.926036
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505389   0.000000
    18  C    2.632955   1.385128   0.000000
    19  N    2.570154   1.402961   2.206572   0.000000
    20  C    3.706991   2.262242   2.207499   1.369496   0.000000
    21  N    3.768373   2.287524   1.410492   2.218032   1.343738
    22  H   10.749586   9.979645   8.807402  10.574114   9.882476
    23  H    9.689780   8.849144   7.582649   9.467318   8.726076
    24  H    9.253054   8.621982   7.501416   9.368073   8.837684
    25  H    9.831460   8.815692   7.657444   9.115008   8.240564
    26  H    9.395448   8.578415   7.566776   8.999674   8.343611
    27  H    8.111341   6.861748   5.634093   6.968958   5.899425
    28  H    6.854202   6.272817   5.367294   6.982613   6.640273
    29  H    4.492720   3.751041   2.814610   4.517629   4.271687
    30  H    8.867890   8.231612   6.983424   9.094297   8.545046
    31  H   10.103272   9.513269   8.323640  10.349116   9.808208
    32  H    8.497998   8.032758   6.940253   8.964626   8.585903
    33  H    9.660350   8.743735   7.463647   9.283322   8.476680
    34  H    9.324471   8.555278   7.419842   9.151666   8.509469
    35  H    8.015726   6.849217   5.497092   7.180074   6.186017
    36  H    6.732371   6.129811   5.194033   6.850161   6.493965
    37  H    4.597863   3.723248   2.823400   4.304878   3.959212
    38  H    2.198240   2.821542   2.991161   4.175844   4.891148
    39  H    2.197582   2.822860   3.014349   4.160040   4.882691
    40  H    2.176500   3.475790   4.118246   4.719133   5.736826
    41  H    1.099337   2.139821   3.333628   2.856234   4.082454
    42  H    1.099409   2.140560   3.316621   2.880799   4.095422
    43  H    3.054815   2.218017   1.077098   3.262260   3.230421
    44  H    2.867768   2.156338   3.190126   1.014496   2.122441
    45  H    4.682340   3.295343   3.258370   2.165289   1.078500
    46  O    7.460423   5.996790   4.904675   5.695655   4.377844
    47  H    7.878765   6.385667   5.427282   5.889293   4.530045
    48  H    8.228804   6.800138   5.622736   6.604983   5.313938
    49  Mn   5.630178   4.237476   3.011315   4.267236   3.157930
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.754568   0.000000
    23  H    7.511141   1.773842   0.000000
    24  H    7.673084   1.768570   1.777461   0.000000
    25  H    7.263852   2.504321   2.540896   3.102807   0.000000
    26  H    7.416837   2.507016   3.098487   2.553284   1.758939
    27  H    4.929792   4.816704   3.771014   4.647123   2.800530
    28  H    5.654299   4.199162   3.858022   2.823801   3.859123
    29  H    3.271406   6.306528   5.378467   4.931149   5.410530
    30  H    7.233385   6.673337   5.026037   5.833990   7.089006
    31  H    8.551615   8.167588   6.564583   7.474378   8.659105
    32  H    7.359555   8.315685   6.675976   7.293452   8.635961
    33  H    7.287913   7.806812   6.074829   7.347151   7.604184
    34  H    7.404796   9.239839   7.486569   8.545592   9.048538
    35  H    5.006490   6.560226   4.857451   6.067458   5.594548
    36  H    5.482884   9.538127   7.822244   8.432592   9.122205
    37  H    3.046265   9.323893   7.744614   8.134140   8.408466
    38  H    4.364267  10.071226   8.876112   8.467259   9.580425
    39  H    4.373322   9.242547   8.294827   7.611542   8.753043
    40  H    5.483880  10.939377   9.951376   9.274881  10.507545
    41  H    4.330019  11.029131  10.113616   9.543163  10.068939
    42  H    4.324807  11.727003  10.593393  10.233304  10.790533
    43  H    2.182582   8.160545   6.887524   6.767416   7.271527
    44  H    3.190026  11.488479  10.431448  10.286631   9.980975
    45  H    2.165208  10.330038   9.204324   9.429065   8.491479
    46  O    3.711147   7.678940   6.385004   7.310964   5.725530
    47  H    4.123755   8.180185   7.021674   7.917981   6.040320
    48  H    4.538353   7.334142   5.987923   7.121342   5.470119
    49  Mn   2.066576   7.349070   5.985717   6.537826   5.751431
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878440   0.000000
    28  H    2.827022   4.216265   0.000000
    29  H    4.959427   4.249904   2.558720   0.000000
    30  H    7.679704   6.209255   6.656620   6.372523   0.000000
    31  H    9.364258   7.718022   8.429891   8.046292   1.774354
    32  H    9.118602   7.446468   7.689876   6.931540   1.776699
    33  H    8.644699   6.133069   8.027161   7.408315   2.538588
    34  H    9.933659   7.365169   8.897105   7.889589   3.099084
    35  H    6.657245   3.515321   6.091367   5.287085   3.725299
    36  H    9.642365   7.151237   7.929387   6.300484   3.923836
    37  H    8.757627   6.130001   6.840369   4.663538   5.420490
    38  H    9.199893   8.012831   6.528137   4.376721   7.265794
    39  H    8.107264   7.528961   5.349137   3.411226   7.733314
    40  H    9.868615   9.177244   7.093169   5.153386   8.805931
    41  H    9.490627   8.501489   6.974576   4.774558   9.728765
    42  H   10.430832   8.931505   7.906302   5.500099   9.370616
    43  H    7.149780   5.437346   4.821670   2.377381   6.078268
    44  H    9.817388   7.858830   7.816887   5.406376  10.085910
    45  H    8.717419   6.055320   7.296085   5.082569   9.210147
    46  O    6.720868   2.941306   6.361335   5.139691   6.872155
    47  H    7.039127   3.369776   6.870717   5.699137   7.835331
    48  H    6.669999   2.792090   6.570993   5.626738   6.451330
    49  Mn   6.306616   3.152847   5.139881   3.404182   6.041799
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769646   0.000000
    33  H    2.504446   3.101704   0.000000
    34  H    2.507927   2.556527   1.757474   0.000000
    35  H    4.806807   4.614641   2.832521   3.908239   0.000000
    36  H    4.227240   2.883323   3.848778   2.786195   4.218746
    37  H    6.323098   4.950309   5.413745   4.940591   4.247384
    38  H    8.386507   6.695219   8.372910   7.889977   7.258411
    39  H    9.105544   7.532244   9.035595   8.868658   7.559355
    40  H    9.975057   8.281788  10.075781   9.629016   8.862425
    41  H   11.040447   9.457933  10.582467  10.335937   8.794155
    42  H   10.467471   8.818768  10.034826   9.525250   8.545035
    43  H    7.462365   6.050208   6.823344   6.796773   5.057263
    44  H   11.310818   9.899284  10.241646  10.053646   8.149664
    45  H   10.434011   9.314796   8.896973   8.994416   6.508138
    46  O    8.046052   7.579053   5.985479   6.764876   3.285830
    47  H    8.999686   8.554284   6.885627   7.672813   4.219957
    48  H    7.544933   7.287141   5.368071   6.325360   2.756093
    49  Mn   7.392746   6.551170   5.802262   6.316836   3.188223
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562165   0.000000
    38  H    5.283708   3.815538   0.000000
    39  H    6.495569   4.845486   1.784207   0.000000
    40  H    7.034096   5.520552   1.767843   1.768161   0.000000
    41  H    7.789832   5.610513   3.094318   2.534856   2.493605
    42  H    6.830097   4.766094   2.537785   3.093790   2.491406
    43  H    4.614969   2.597100   2.635673   2.691919   3.971835
    44  H    7.699189   5.171241   4.763349   4.737345   5.031236
    45  H    7.157459   4.687473   5.953043   5.939498   6.766426
    46  O    6.247699   4.860957   7.644947   7.648983   8.983167
    47  H    7.149015   5.633293   8.290894   8.216008   9.535873
    48  H    6.227628   5.238236   8.206652   8.256410   9.622141
    49  Mn   5.126000   3.354267   5.685516   5.670382   7.020046
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760030   0.000000
    43  H    3.820998   3.785869   0.000000
    44  H    2.902458   2.944586   4.221648   0.000000
    45  H    4.962483   4.981248   4.243701   2.556834   0.000000
    46  O    7.995669   7.996233   5.105150   6.494893   4.212282
    47  H    8.324279   8.401400   5.767239   6.586600   4.144289
    48  H    8.811625   8.770181   5.673008   7.435496   5.194471
    49  Mn   6.222955   6.240903   3.112027   5.205408   3.487240
                   46         47         48         49
    46  O    0.000000
    47  H    0.977486   0.000000
    48  H    1.002364   1.623781   0.000000
    49  Mn   1.999034   2.726022   2.628750   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.604228   -2.821013    1.604740
      2          6           0       -3.712375   -3.570768    0.576346
      3          6           0       -2.391963   -2.885614    0.363635
      4          6           0       -1.916936   -2.101861   -0.674190
      5          7           0       -1.374309   -2.849951    1.328448
      6          6           0       -0.343414   -2.073573    0.878907
      7          7           0       -0.640620   -1.599631   -0.343643
      8          6           0       -3.162643    4.020794    1.842139
      9          6           0       -2.762087    4.192344    0.350602
     10          6           0       -1.618004    3.299140   -0.037674
     11          6           0       -1.572967    2.095739   -0.719962
     12          7           0       -0.292744    3.528681    0.363260
     13          6           0        0.500890    2.500643   -0.062702
     14          7           0       -0.250489    1.606488   -0.728608
     15          6           0        3.936035   -0.020312    3.136847
     16          6           0        4.758564   -0.342174    1.869096
     17          6           0        3.909716   -0.394174    0.626941
     18          6           0        2.555655   -0.172781    0.436982
     19          7           0        4.400780   -0.704468   -0.650116
     20          6           0        3.372394   -0.665931   -1.553695
     21          7           0        2.229326   -0.344987   -0.924393
     22          1           0       -5.564299   -3.336746    1.712129
     23          1           0       -4.803659   -1.793907    1.279013
     24          1           0       -4.137181   -2.782304    2.597438
     25          1           0       -4.229989   -3.624101   -0.387554
     26          1           0       -3.557983   -4.606534    0.907475
     27          1           0       -2.395099   -1.904792   -1.620485
     28          1           0       -1.395459   -3.340149    2.215836
     29          1           0        0.571660   -1.909005    1.422540
     30          1           0       -3.458808    2.986527    2.053527
     31          1           0       -4.009513    4.673048    2.079994
     32          1           0       -2.339230    4.285615    2.517826
     33          1           0       -3.620346    3.954945   -0.287520
     34          1           0       -2.508543    5.242701    0.153265
     35          1           0       -2.378949    1.588313   -1.226222
     36          1           0        0.028487    4.343957    0.873421
     37          1           0        1.565791    2.448862    0.092395
     38          1           0        3.445149    0.957920    3.059454
     39          1           0        3.171765   -0.785348    3.323411
     40          1           0        4.594040    0.009059    4.010758
     41          1           0        5.272162   -1.304914    2.002851
     42          1           0        5.546560    0.414302    1.744575
     43          1           0        1.817404    0.100320    1.172196
     44          1           0        5.366188   -0.922657   -0.872788
     45          1           0        3.488322   -0.866108   -2.607095
     46          8           0       -0.622879   -0.261977   -3.297291
     47          1           0       -0.383278   -0.790867   -4.083641
     48          1           0       -1.557735    0.088212   -3.387552
     49         25           0        0.250405   -0.193848   -1.500385
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2050826      0.1611020      0.1241590
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2121.2595861258 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13211 LenP2D=   52075.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.35D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.002608   -0.004497   -0.001681 Ang=  -0.63 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1547 S= 0.6852
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.34165740     A.U. after   71 cycles
            NFock= 71  Conv=0.80D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1406 S= 0.6792
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1406,   after     0.7520
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13211 LenP2D=   52075.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000266467    0.000067203   -0.000131952
      3        6          -0.000610154    0.001317829    0.000298415
      4        6          -0.000139952   -0.001698020    0.001018371
      5        7           0.001194645    0.001015136   -0.001608087
      6        6           0.001578784   -0.003086409    0.002557261
      7        7          -0.003598747    0.011260530   -0.010831378
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000329360    0.000074787   -0.000465401
     10        6           0.000087872   -0.000195262    0.001171222
     11        6           0.001172404    0.001379905   -0.002457655
     12        7           0.000637772   -0.001590038   -0.000724910
     13        6           0.001247142    0.003932945   -0.000184899
     14        7          -0.005645412   -0.014188933   -0.004634840
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000013691    0.000068629    0.000396733
     17        6          -0.000136030    0.000119377    0.000366702
     18        6           0.002564222   -0.000437697   -0.000348670
     19        7          -0.001369858    0.000241599   -0.000088899
     20        6           0.001171880   -0.000691449   -0.001661211
     21        7          -0.008756050    0.002333090    0.006204067
     22        1           0.000116431   -0.000013426   -0.000163806
     23        1          -0.000280209    0.000280666    0.000013961
     24        1          -0.000195343   -0.000030141   -0.000034378
     25        1          -0.000174006   -0.000419216    0.000202135
     26        1           0.000238849    0.000018374   -0.000270698
     27        1           0.000256099    0.000536678    0.000511243
     28        1           0.000195325   -0.000237217    0.000456572
     29        1          -0.000312625    0.000089169   -0.000148476
     30        1          -0.000213679    0.000114688    0.000089371
     31        1           0.000057443   -0.000004318   -0.000239240
     32        1          -0.000173864    0.000174831    0.000010841
     33        1          -0.000002662    0.000128355    0.000030352
     34        1           0.000159012   -0.000119686   -0.000081961
     35        1          -0.000473801   -0.000550206    0.003059791
     36        1           0.000260524    0.000394266    0.000299038
     37        1          -0.000196869   -0.000230782    0.000055860
     38        1           0.000141656    0.000133667    0.000137025
     39        1           0.000157254   -0.000084626    0.000208480
     40        1          -0.000007977   -0.000013365   -0.000074479
     41        1           0.000013353   -0.000035396   -0.000213209
     42        1           0.000031962   -0.000069365   -0.000245916
     43        1           0.000334256    0.000394495   -0.000007842
     44        1           0.000362071   -0.000009137   -0.000059390
     45        1           0.000194962    0.000026508   -0.000064929
     46        8          -0.034297534    0.005048287   -0.001637413
     47        1           0.000971422   -0.000013281   -0.001570387
     48        1           0.019378130   -0.004074200   -0.008594811
     49       25           0.023242539   -0.000529007    0.019655333
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034297534 RMS     0.004753196

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020494357 RMS     0.002180992
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.90D-02 DEPred=-1.69D-02 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 3.34D-01 DXNew= 5.0454D-01 1.0021D+00
 Trust test= 1.13D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00817   0.00930   0.01061   0.01196   0.01374
     Eigenvalues ---    0.01434   0.01440   0.01585   0.01678   0.01695
     Eigenvalues ---    0.01839   0.01862   0.01868   0.01905   0.01927
     Eigenvalues ---    0.01933   0.02011   0.02119   0.02134   0.02160
     Eigenvalues ---    0.02277   0.02283   0.02287   0.03201   0.03322
     Eigenvalues ---    0.03852   0.03998   0.04083   0.04682   0.04782
     Eigenvalues ---    0.05300   0.05322   0.05341   0.05351   0.05385
     Eigenvalues ---    0.05480   0.05534   0.05543   0.05562   0.06673
     Eigenvalues ---    0.09349   0.09362   0.09380   0.10030   0.10712
     Eigenvalues ---    0.11529   0.11661   0.12818   0.12835   0.12886
     Eigenvalues ---    0.13972   0.15518   0.15974   0.15984   0.15986
     Eigenvalues ---    0.15986   0.15995   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16253   0.16814   0.19737   0.20718   0.22175
     Eigenvalues ---    0.22701   0.22776   0.22854   0.23061   0.23174
     Eigenvalues ---    0.23571   0.23705   0.23740   0.24757   0.24824
     Eigenvalues ---    0.24985   0.27347   0.27428   0.28009   0.31811
     Eigenvalues ---    0.31980   0.32098   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34096   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34391   0.35672   0.35989   0.36195
     Eigenvalues ---    0.36301   0.36328   0.36358   0.36735   0.39371
     Eigenvalues ---    0.39803   0.40131   0.42831   0.42848   0.43059
     Eigenvalues ---    0.45259   0.45422   0.45444   0.45571   0.45583
     Eigenvalues ---    0.45621   0.49442   0.49591   0.49703   0.53047
     Eigenvalues ---    0.54310   0.54482   0.549681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.04135261D-03 EMin= 2.29999885D-03
 Quartic linear search produced a step of  0.61374.
 Iteration  1 RMS(Cart)=  0.08155947 RMS(Int)=  0.00154955
 Iteration  2 RMS(Cart)=  0.00312213 RMS(Int)=  0.00031126
 Iteration  3 RMS(Cart)=  0.00000597 RMS(Int)=  0.00031123
 New curvilinear step failed, DQL= 6.04D-06 SP=-5.28D-04.
 ITry= 1 IFail=1 DXMaxC= 3.33D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07643527 RMS(Int)=  0.00135589
 Iteration  2 RMS(Cart)=  0.00272160 RMS(Int)=  0.00027468
 Iteration  3 RMS(Cart)=  0.00000471 RMS(Int)=  0.00027466
 New curvilinear step failed, DQL= 4.53D-06 SP=-5.34D-04.
 ITry= 2 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07137527 RMS(Int)=  0.00117827
 Iteration  2 RMS(Cart)=  0.00235198 RMS(Int)=  0.00024096
 Iteration  3 RMS(Cart)=  0.00000369 RMS(Int)=  0.00024095
 New curvilinear step failed, DQL= 3.08D-06 SP=-5.17D-04.
 ITry= 3 IFail=1 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06639446 RMS(Int)=  0.00101658
 Iteration  2 RMS(Cart)=  0.00201328 RMS(Int)=  0.00021013
 Iteration  3 RMS(Cart)=  0.00000286 RMS(Int)=  0.00021012
 New curvilinear step failed, DQL= 1.85D-06 SP=-8.59D-04.
 ITry= 4 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06151257 RMS(Int)=  0.00087062
 Iteration  2 RMS(Cart)=  0.00170513 RMS(Int)=  0.00018220
 Iteration  3 RMS(Cart)=  0.00000220 RMS(Int)=  0.00018219
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00018219
 ITry= 5 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00058   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00038   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00032   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00079   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00053   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00047   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00008   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00070   0.00000   0.00000   0.00000   4.60240
    R1        2.93676  -0.00005   0.00096  -0.00196  -0.00001   2.93676
    R2        2.06944  -0.00014  -0.00146   0.00106  -0.00084   2.06860
    R3        2.07080   0.00033   0.00247  -0.00147   0.00144   2.07224
    R4        2.07447  -0.00015  -0.00092   0.00042  -0.00061   2.07386
    R5        2.83973  -0.00025   0.00212  -0.00378  -0.00013   2.83960
    R6        2.06998   0.00000   0.00058  -0.00068   0.00017   2.07015
    R7        2.07551  -0.00004  -0.00115   0.00117  -0.00044   2.07507
    R8        2.61644   0.00023  -0.00014   0.00129   0.00051   2.61695
    R9        2.65085  -0.00006  -0.00193   0.00158  -0.00092   2.64993
   R10        2.66611   0.00040   0.00428  -0.00297   0.00244   2.66855
   R11        2.03788  -0.00047  -0.00473   0.00353  -0.00261   2.03527
   R12        2.58250  -0.00243  -0.00352  -0.00398  -0.00581   2.57669
   R13        1.91619   0.00054   0.00193  -0.00033   0.00173   1.91792
   R14        2.54067   0.00263   0.00051   0.00702   0.00472   2.54538
   R15        2.03528  -0.00032  -0.00017  -0.00121  -0.00089   2.03439
   R16        3.83023  -0.01097  -0.07129  -0.03844  -0.09441   3.73582
   R17        2.93642   0.00004   0.00144  -0.00159   0.00052   2.93693
   R18        2.07191  -0.00004   0.00014  -0.00040  -0.00030   2.07160
   R19        2.06940  -0.00013  -0.00128   0.00096  -0.00051   2.06889
   R20        2.07414  -0.00010  -0.00046   0.00008  -0.00040   2.07373
   R21        2.83931  -0.00049   0.00154  -0.00182   0.00027   2.83958
   R22        2.07024  -0.00004   0.00023  -0.00047  -0.00005   2.07019
   R23        2.07567  -0.00007  -0.00081   0.00067  -0.00041   2.07526
   R24        2.61556   0.00045  -0.00061   0.00239   0.00065   2.61621
   R25        2.65219  -0.00029  -0.00073  -0.00001  -0.00073   2.65146
   R26        2.66471  -0.00001   0.00488  -0.00463   0.00198   2.66668
   R27        2.03827  -0.00013  -0.00161   0.00133  -0.00081   2.03746
   R28        2.58289  -0.00212  -0.00310  -0.00226  -0.00448   2.57841
   R29        1.91612   0.00055   0.00180  -0.00017   0.00170   1.91782
   R30        2.54062   0.00271   0.00153   0.00629   0.00528   2.54590
   R31        2.03596  -0.00019   0.00003  -0.00088  -0.00050   2.03546
   R32        3.82068  -0.01123  -0.07537  -0.03065  -0.09397   3.72671
   R33        2.91982  -0.00031  -0.00067  -0.00194  -0.00182   2.91800
   R34        2.07345   0.00005   0.00033  -0.00017   0.00015   2.07360
   R35        2.07371   0.00003   0.00047  -0.00036   0.00035   2.07405
   R36        2.06798  -0.00005  -0.00082   0.00071  -0.00042   2.06756
   R37        2.84477  -0.00043   0.00106  -0.00232  -0.00030   2.84447
   R38        2.07745   0.00003  -0.00041   0.00063  -0.00003   2.07741
   R39        2.07758   0.00005  -0.00040   0.00072   0.00002   2.07761
   R40        2.61751  -0.00038   0.00235  -0.00196   0.00119   2.61870
   R41        2.65121  -0.00035  -0.00079  -0.00153  -0.00171   2.64951
   R42        2.66544   0.00108   0.00514  -0.00009   0.00511   2.67056
   R43        2.03542  -0.00007   0.00011  -0.00042  -0.00015   2.03527
   R44        2.58797  -0.00108  -0.00392  -0.00028  -0.00409   2.58389
   R45        1.91712   0.00034   0.00138  -0.00039   0.00115   1.91827
   R46        2.53930   0.00185   0.00402   0.00079   0.00449   2.54379
   R47        2.03807   0.00003   0.00018  -0.00007   0.00014   2.03821
   R48        3.90526  -0.00570  -0.03061  -0.02623  -0.04632   3.85894
   R49        1.84718   0.00135   0.00657  -0.00341   0.00453   1.85171
   R50        1.89419  -0.02049  -0.09004   0.01663  -0.08007   1.81413
   R51        3.77763   0.01786   0.09790   0.02663   0.11388   3.89150
    A1        1.91857  -0.00031  -0.00229  -0.00040  -0.00259   1.91599
    A2        1.93900   0.00025   0.00240  -0.00076   0.00196   1.94095
    A3        1.95116   0.00017   0.00128   0.00034   0.00138   1.95254
    A4        1.88705  -0.00006  -0.00065  -0.00050  -0.00084   1.88621
    A5        1.87646   0.00001  -0.00073   0.00099  -0.00016   1.87630
    A6        1.88933  -0.00009  -0.00012   0.00036   0.00015   1.88948
    A7        1.95839   0.00041   0.00223   0.00101   0.00276   1.96115
    A8        1.91199  -0.00009   0.00014   0.00208   0.00127   1.91327
    A9        1.91361   0.00003  -0.00109  -0.00001  -0.00098   1.91262
   A10        1.88899   0.00023   0.00402  -0.00021   0.00389   1.89288
   A11        1.92744  -0.00051  -0.00326  -0.00353  -0.00536   1.92209
   A12        1.86065  -0.00010  -0.00215   0.00070  -0.00172   1.85892
   A13        2.29918   0.00108   0.00619   0.00091   0.00651   2.30568
   A14        2.15518  -0.00141  -0.00005  -0.00873  -0.00514   2.15004
   A15        1.82581   0.00036  -0.00582   0.00928  -0.00031   1.82550
   A16        1.91374  -0.00023   0.00291  -0.00528  -0.00021   1.91354
   A17        2.22568   0.00035  -0.00353   0.00804   0.00123   2.22691
   A18        2.14320  -0.00012   0.00040  -0.00204  -0.00088   2.14233
   A19        1.91288   0.00037   0.00772  -0.00910   0.00226   1.91513
   A20        2.18278  -0.00011  -0.00363   0.00500  -0.00064   2.18214
   A21        2.18738  -0.00027  -0.00414   0.00407  -0.00170   2.18567
   A22        1.90989   0.00036  -0.00301   0.00595   0.00049   1.91038
   A23        2.16722  -0.00007   0.00299  -0.00397   0.00063   2.16785
   A24        2.20550  -0.00030  -0.00019  -0.00180  -0.00127   2.20423
   A25        1.86245  -0.00087  -0.00169  -0.00089  -0.00228   1.86017
   A26        2.10700   0.00456   0.01371   0.01586   0.02277   2.12977
   A27        2.29999  -0.00362  -0.01151  -0.00812  -0.01627   2.28372
   A28        1.93782   0.00024   0.00279  -0.00110   0.00223   1.94005
   A29        1.91993  -0.00041  -0.00312  -0.00062  -0.00361   1.91632
   A30        1.95076   0.00012   0.00108   0.00009   0.00111   1.95188
   A31        1.88714   0.00000  -0.00073   0.00014  -0.00063   1.88651
   A32        1.88763   0.00003   0.00064   0.00110   0.00142   1.88905
   A33        1.87836   0.00003  -0.00075   0.00047  -0.00060   1.87776
   A34        1.95919  -0.00036   0.00190   0.00317   0.00331   1.96250
   A35        1.91053   0.00013  -0.00036   0.00061   0.00005   1.91058
   A36        1.91508   0.00015  -0.00046  -0.00101  -0.00081   1.91427
   A37        1.89356   0.00024   0.00204  -0.00222   0.00083   1.89439
   A38        1.92440  -0.00008  -0.00261  -0.00129  -0.00324   1.92116
   A39        1.85815  -0.00005  -0.00060   0.00060  -0.00029   1.85786
   A40        2.30371   0.00013   0.00229  -0.00179   0.00099   2.30470
   A41        2.15073  -0.00076   0.00218  -0.00430  -0.00031   2.15042
   A42        1.82585   0.00062  -0.00460   0.00748  -0.00002   1.82583
   A43        1.91262  -0.00027   0.00122  -0.00091   0.00054   1.91316
   A44        2.23456  -0.00092  -0.00945   0.00327  -0.00768   2.22688
   A45        2.13496   0.00125   0.00874  -0.00085   0.00805   2.14300
   A46        1.91372   0.00000   0.00775  -0.01074   0.00125   1.91498
   A47        2.18265   0.00003  -0.00362   0.00529  -0.00042   2.18223
   A48        2.18659  -0.00003  -0.00410   0.00532  -0.00088   2.18571
   A49        1.90719   0.00055  -0.00455   0.00980   0.00124   1.90842
   A50        2.17148  -0.00008   0.00327  -0.00441   0.00068   2.17216
   A51        2.20402  -0.00047   0.00116  -0.00525  -0.00194   2.20207
   A52        1.86540  -0.00090   0.00028  -0.00567  -0.00304   1.86236
   A53        2.14557   0.00435   0.01007   0.01273   0.01734   2.16291
   A54        2.26898  -0.00346  -0.01067  -0.00418  -0.01307   2.25592
   A55        1.94552   0.00016   0.00098   0.00068   0.00142   1.94694
   A56        1.94446   0.00019   0.00110   0.00068   0.00144   1.94590
   A57        1.91849  -0.00020  -0.00115  -0.00112  -0.00182   1.91667
   A58        1.89859   0.00000   0.00126  -0.00035   0.00103   1.89963
   A59        1.87697  -0.00008  -0.00113   0.00015  -0.00097   1.87599
   A60        1.87729  -0.00009  -0.00119  -0.00007  -0.00127   1.87602
   A61        1.96497  -0.00001   0.00655  -0.00395   0.00424   1.96921
   A62        1.90848   0.00024  -0.00039   0.00105   0.00031   1.90879
   A63        1.90832   0.00010  -0.00064   0.00248   0.00076   1.90908
   A64        1.91089  -0.00011  -0.00234  -0.00038  -0.00260   1.90830
   A65        1.91183  -0.00015  -0.00267   0.00006  -0.00266   1.90917
   A66        1.85616  -0.00007  -0.00092   0.00103  -0.00031   1.85585
   A67        2.29011   0.00034   0.00522   0.00170   0.00627   2.29638
   A68        2.16683  -0.00057  -0.00574  -0.00139  -0.00660   2.16023
   A69        1.82625   0.00023   0.00052  -0.00031   0.00032   1.82657
   A70        1.91667   0.00013  -0.00263   0.00367  -0.00042   1.91625
   A71        2.23566  -0.00036  -0.00078  -0.00184  -0.00190   2.23376
   A72        2.13081   0.00023   0.00340  -0.00187   0.00227   2.13308
   A73        1.90871   0.00044   0.00306  -0.00192   0.00192   1.91062
   A74        2.19007  -0.00033  -0.00140  -0.00031  -0.00159   2.18848
   A75        2.18441  -0.00011  -0.00165   0.00223  -0.00032   2.18408
   A76        1.91400   0.00013  -0.00103   0.00383   0.00127   1.91528
   A77        2.16337  -0.00026  -0.00224   0.00000  -0.00224   2.16112
   A78        2.20581   0.00013   0.00327  -0.00383   0.00097   2.20679
   A79        1.85914  -0.00094   0.00008  -0.00527  -0.00310   1.85604
   A80        2.07331   0.00539   0.01146   0.02816   0.02840   2.10171
   A81        2.34832  -0.00444  -0.01144  -0.02245  -0.02495   2.32337
   A82        1.92325  -0.00269  -0.03065   0.02309  -0.01788   1.90537
   A83        2.25813  -0.00321   0.00177  -0.02785  -0.01600   2.24213
   A84        2.06743   0.00676   0.03783   0.01994   0.04873   2.11616
   A85        1.86589  -0.00102  -0.00589  -0.00267  -0.00814   1.85776
   A86        1.78357   0.00000   0.00035   0.00638   0.00456   1.78813
   A87        1.87268   0.00028   0.00371  -0.00228   0.00190   1.87458
   A88        1.76804   0.00075   0.00289   0.01384   0.01118   1.77922
   A89        1.83926  -0.00175  -0.01080  -0.01907  -0.02190   1.81736
   A90        2.30012   0.00128   0.00711   0.00327   0.00890   2.30902
    D1        3.11680   0.00028   0.00377   0.00146   0.00469   3.12149
    D2        1.01830  -0.00022  -0.00280  -0.00034  -0.00290   1.01540
    D3       -1.01787  -0.00007   0.00035  -0.00238  -0.00099  -1.01886
    D4        1.02882   0.00039   0.00454   0.00283   0.00617   1.03499
    D5       -1.06968  -0.00011  -0.00203   0.00103  -0.00142  -1.07110
    D6       -3.10585   0.00004   0.00112  -0.00101   0.00050  -3.10536
    D7       -1.08388   0.00020   0.00215   0.00267   0.00365  -1.08022
    D8        3.10081  -0.00029  -0.00442   0.00086  -0.00393   3.09687
    D9        1.06463  -0.00015  -0.00127  -0.00118  -0.00202   1.06261
   D10       -1.81676  -0.00042  -0.00604  -0.02514  -0.02099  -1.83775
   D11        1.22794  -0.00002  -0.00163  -0.00123  -0.00221   1.22573
   D12        0.29505  -0.00012  -0.00180  -0.02205  -0.01500   0.28005
   D13       -2.94344   0.00028   0.00260   0.00186   0.00378  -2.93966
   D14        2.32573  -0.00038  -0.00384  -0.02328  -0.01779   2.30793
   D15       -0.91276   0.00002   0.00056   0.00063   0.00099  -0.91177
   D16        3.05559   0.00036   0.01230  -0.00481   0.00933   3.06492
   D17       -0.12144   0.00043   0.00366   0.01786   0.01434  -0.10710
   D18       -0.00252   0.00009   0.00838  -0.02471  -0.00662  -0.00914
   D19        3.10364   0.00017  -0.00027  -0.00204  -0.00161   3.10203
   D20       -3.06395  -0.00042  -0.00720  -0.00866  -0.01218  -3.07614
   D21        0.09575  -0.00022  -0.00374  -0.00687  -0.00778   0.08798
   D22        0.00296  -0.00005  -0.00325   0.00963   0.00263   0.00560
   D23       -3.12052   0.00016   0.00022   0.01142   0.00704  -3.11347
   D24        0.00120  -0.00011  -0.01053   0.03115   0.00828   0.00948
   D25       -2.98294  -0.00009  -0.01189  -0.00663  -0.01615  -2.99909
   D26       -3.10696  -0.00019  -0.00232   0.00951   0.00352  -3.10345
   D27        0.19209  -0.00017  -0.00367  -0.02827  -0.02092   0.17117
   D28       -0.00235  -0.00002  -0.00331   0.00969   0.00251   0.00016
   D29       -3.10951   0.00031   0.00413   0.00442   0.00656  -3.10295
   D30        3.12108  -0.00022  -0.00678   0.00790  -0.00190   3.11918
   D31        0.01391   0.00011   0.00066   0.00264   0.00215   0.01606
   D32        0.00071   0.00007   0.00838  -0.02459  -0.00650  -0.00579
   D33        2.96054   0.00114   0.01344   0.02222   0.02606   2.98660
   D34        3.10693  -0.00025   0.00079  -0.01922  -0.01061   3.09632
   D35       -0.21643   0.00082   0.00585   0.02758   0.02196  -0.19447
   D36        1.61180  -0.00157  -0.01366  -0.03956  -0.03743   1.57437
   D37       -2.82177  -0.00108  -0.01220  -0.02288  -0.02608  -2.84786
   D38       -0.35422   0.00077  -0.00025  -0.01547  -0.00961  -0.36383
   D39       -1.32701  -0.00216  -0.01751  -0.08993  -0.07137  -1.39838
   D40        0.52260  -0.00166  -0.01606  -0.07325  -0.06002   0.46258
   D41        2.99015   0.00018  -0.00410  -0.06583  -0.04355   2.94660
   D42       -1.03481  -0.00028  -0.00364  -0.00079  -0.00415  -1.03896
   D43        1.06899  -0.00012  -0.00009  -0.00110  -0.00091   1.06808
   D44        3.10215  -0.00003  -0.00129  -0.00060  -0.00169   3.10045
   D45       -3.12303  -0.00015  -0.00249   0.00015  -0.00244  -3.12547
   D46       -1.01923   0.00000   0.00107  -0.00017   0.00081  -1.01843
   D47        1.01393   0.00009  -0.00013   0.00033   0.00002   1.01395
   D48        1.07462   0.00001  -0.00016  -0.00008  -0.00001   1.07461
   D49       -3.10477   0.00016   0.00339  -0.00040   0.00324  -3.10153
   D50       -1.07161   0.00026   0.00219   0.00010   0.00245  -1.06916
   D51        1.76419   0.00007   0.00073   0.01473   0.00940   1.77359
   D52       -1.28231   0.00017   0.00307  -0.00833  -0.00206  -1.28437
   D53       -0.34939  -0.00002  -0.00140   0.01345   0.00666  -0.34273
   D54        2.88730   0.00008   0.00094  -0.00960  -0.00481   2.88249
   D55       -2.37802  -0.00005  -0.00041   0.01472   0.00832  -2.36970
   D56        0.85866   0.00005   0.00192  -0.00834  -0.00314   0.85553
   D57       -3.05686   0.00032  -0.00527  -0.00018  -0.00517  -3.06203
   D58        0.13354  -0.00125  -0.01561  -0.03532  -0.03653   0.09701
   D59        0.00256   0.00018  -0.00708   0.01934   0.00471   0.00727
   D60       -3.09022  -0.00139  -0.01742  -0.01580  -0.02665  -3.11687
   D61        3.06622  -0.00027   0.00019   0.01184   0.00716   3.07338
   D62       -0.09716  -0.00005   0.00177   0.00574   0.00517  -0.09198
   D63       -0.00238  -0.00019   0.00175  -0.00558  -0.00169  -0.00407
   D64        3.11743   0.00003   0.00334  -0.01167  -0.00367   3.11376
   D65       -0.00184  -0.00011   0.00991  -0.02637  -0.00609  -0.00793
   D66        3.06122  -0.00043   0.00531   0.00806   0.00993   3.07115
   D67        3.09425   0.00129   0.01875   0.00652   0.02296   3.11721
   D68       -0.12587   0.00096   0.01415   0.04095   0.03898  -0.08689
   D69        0.00133   0.00013   0.00446  -0.01086  -0.00210  -0.00077
   D70        3.11074   0.00013   0.00050  -0.00636  -0.00315   3.10759
   D71       -3.11843  -0.00010   0.00286  -0.00474  -0.00011  -3.11854
   D72       -0.00902  -0.00009  -0.00110  -0.00025  -0.00117  -0.01018
   D73        0.00030  -0.00001  -0.00870   0.02244   0.00493   0.00523
   D74       -3.05523  -0.00015  -0.00489  -0.01632  -0.01414  -3.06937
   D75       -3.10836  -0.00003  -0.00468   0.01781   0.00595  -3.10242
   D76        0.11929  -0.00017  -0.00087  -0.02095  -0.01313   0.10617
   D77       -1.14286   0.00212   0.02343   0.05709   0.05791  -1.08495
   D78       -3.00352   0.00215   0.02371   0.04573   0.05124  -2.95228
   D79        0.84592   0.00120   0.01997   0.04467   0.04696   0.89288
   D80        1.90058   0.00198   0.01850   0.10034   0.07872   1.97930
   D81        0.03992   0.00200   0.01877   0.08899   0.07205   0.11197
   D82       -2.39383   0.00105   0.01504   0.08793   0.06777  -2.32606
   D83       -1.05976  -0.00007  -0.00124   0.00051  -0.00085  -1.06061
   D84        3.09525  -0.00008  -0.00237   0.00290  -0.00061   3.09464
   D85        1.06949  -0.00019  -0.00069  -0.00032  -0.00084   1.06865
   D86        1.06471   0.00018   0.00184   0.00102   0.00250   1.06721
   D87       -1.06346   0.00016   0.00070   0.00341   0.00274  -1.06072
   D88       -3.08922   0.00006   0.00238   0.00019   0.00251  -3.08671
   D89       -3.13925   0.00005   0.00030   0.00063   0.00065  -3.13861
   D90        1.01576   0.00004  -0.00084   0.00302   0.00089   1.01665
   D91       -1.01000  -0.00007   0.00085  -0.00020   0.00066  -1.00934
   D92        0.03235  -0.00010  -0.00015   0.00590   0.00329   0.03564
   D93       -3.10812  -0.00022  -0.00098   0.00339   0.00091  -3.10721
   D94        2.15915   0.00012   0.00212   0.00431   0.00470   2.16385
   D95       -0.98131   0.00000   0.00129   0.00180   0.00231  -0.97900
   D96       -2.09492  -0.00011  -0.00188   0.00537   0.00135  -2.09357
   D97        1.04780  -0.00023  -0.00271   0.00286  -0.00104   1.04677
   D98       -3.14008  -0.00025  -0.00134   0.00331   0.00053  -3.13956
   D99        0.01133   0.00008   0.00042   0.00868   0.00562   0.01695
   D100       0.00054  -0.00015  -0.00064   0.00545   0.00257   0.00311
   D101      -3.13123   0.00018   0.00111   0.01082   0.00767  -3.12357
   D102       3.14083   0.00026   0.00144  -0.00168   0.00052   3.14134
   D103      -0.00188   0.00003  -0.00012  -0.00022  -0.00022  -0.00210
   D104       0.00011   0.00016   0.00078  -0.00363  -0.00133  -0.00122
   D105       3.14059  -0.00006  -0.00077  -0.00217  -0.00207   3.13852
   D106      -0.00101   0.00009   0.00027  -0.00534  -0.00289  -0.00390
   D107       3.07665   0.00011   0.00096  -0.00062   0.00087   3.07753
   D108       3.13147  -0.00023  -0.00138  -0.01033  -0.00766   3.12380
   D109      -0.07406  -0.00021  -0.00069  -0.00561  -0.00390  -0.07796
   D110      -0.00076  -0.00012  -0.00066   0.00042  -0.00045  -0.00120
   D111       3.13993  -0.00028  -0.00199   0.00091  -0.00147   3.13845
   D112      -3.14124   0.00011   0.00089  -0.00103   0.00029  -3.14096
   D113      -0.00056  -0.00006  -0.00044  -0.00055  -0.00074  -0.00130
   D114       0.00107   0.00002   0.00024   0.00294   0.00201   0.00307
   D115      -3.06188  -0.00058  -0.00205  -0.00583  -0.00554  -3.06742
   D116      -3.13959   0.00019   0.00161   0.00244   0.00307  -3.13652
   D117       0.08065  -0.00041  -0.00068  -0.00634  -0.00448   0.07617
   D118      -0.99538   0.00028   0.00547  -0.02059  -0.00679  -1.00217
   D119       0.92936  -0.00058   0.00018  -0.01735  -0.01065   0.91870
   D120       3.07222  -0.00138  -0.00750  -0.02810  -0.02447   3.04775
   D121       2.06016   0.00066   0.00742  -0.01245   0.00013   2.06029
   D122      -2.29829  -0.00020   0.00214  -0.00921  -0.00373  -2.30202
   D123      -0.15543  -0.00101  -0.00554  -0.01996  -0.01755  -0.17298
   D124      -1.57480  -0.00194  -0.01399  -0.02251  -0.02791  -1.60270
   D125       2.72434  -0.00010  -0.00392  -0.00970  -0.00961   2.71473
   D126       0.60851  -0.00028  -0.00167  -0.01149  -0.00846   0.60005
   D127       1.25844   0.00160   0.01654   0.04889   0.04558   1.30402
   D128      -0.72561   0.00345   0.02661   0.06170   0.06388  -0.66173
   D129      -2.84144   0.00326   0.02886   0.05991   0.06503  -2.77641
         Item               Value     Threshold  Converged?
 Maximum Force            0.020494     0.000450     NO 
 RMS     Force            0.002215     0.000300     NO 
 Maximum Displacement     0.274042     0.001800     NO 
 RMS     Displacement     0.061461     0.001200     NO 
 Predicted change in Energy=-5.809541D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.782638   -3.395964    1.853568
      3          6           0       -1.573611   -2.699638    1.295588
      4          6           0       -1.384860   -1.937948    0.154556
      5          7           0       -0.342114   -2.645737    1.964094
      6          6           0        0.534167   -1.879877    1.253612
      7          7           0       -0.069762   -1.423739    0.139382
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.061779    4.283325    1.148369
     10          6           0       -1.032446    3.386676    0.520340
     11          6           0       -1.129367    2.145151   -0.084555
     12          7           0        0.342126    3.667851    0.533119
     13          6           0        1.028711    2.634595   -0.034914
     14          7           0        0.159720    1.680554   -0.421815
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.700627   -0.090597    1.013278
     17          6           0        4.567259   -0.192260    0.027960
     18          6           0        3.205244    0.021476    0.167817
     19          7           0        4.733402   -0.553595   -1.316512
     20          6           0        3.517502   -0.553930   -1.941963
     21          7           0        2.555478   -0.209276   -1.065748
     22          1           0       -4.271756   -3.178920    3.434730
     23          1           0       -3.683096   -1.627465    2.808651
     24          1           0       -2.673803   -2.591048    3.910378
     25          1           0       -3.535619   -3.471578    1.061498
     26          1           0       -2.527328   -4.424655    2.140609
     27          1           0       -2.089158   -1.760057   -0.640612
     28          1           0       -0.130398   -3.122874    2.834481
     29          1           0        1.558625   -1.710708    1.537926
     30          1           0       -2.242959    3.188100    3.049589
     31          1           0       -2.821007    4.863719    3.111349
     32          1           0       -1.083273    4.533339    3.115162
     33          1           0       -3.050667    3.990760    0.778751
     34          1           0       -1.904147    5.321387    0.826535
     35          1           0       -2.026232    1.587466   -0.301543
     36          1           0        0.758899    4.521241    0.890866
     37          1           0        2.096575    2.616250   -0.174599
     38          1           0        4.722821    1.254225    2.451545
     39          1           0        4.544985   -0.478492    2.842159
     40          1           0        6.086932    0.343006    3.108444
     41          1           0        6.240939   -1.047391    1.046593
     42          1           0        6.422967    0.660322    0.662459
     43          1           0        2.669864    0.330287    1.049846
     44          1           0        5.618448   -0.778820   -1.759687
     45          1           0        3.378296   -0.796223   -2.983709
     46          8           0       -0.771280   -0.215634   -2.798773
     47          1           0       -0.690117   -0.761761   -3.608294
     48          1           0       -1.659923    0.144128   -2.749010
     49         25           0        0.521031   -0.095125   -1.199989
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554064   0.000000
     3  C    2.539734   1.502650   0.000000
     4  C    3.610500   2.639363   1.384829   0.000000
     5  N    3.238880   2.555624   1.402280   2.205156   0.000000
     6  C    4.389126   3.695898   2.261967   2.212229   1.363523
     7  N    4.594294   3.766670   2.286108   1.412135   2.212923
     8  C    6.996060   7.686869   7.065384   6.685691   7.101148
     9  C    7.314990   7.745219   7.001553   6.336412   7.185719
    10  C    6.962780   7.130559   6.159308   5.348795   6.241073
    11  C    6.168307   6.098654   5.057086   4.098066   5.269662
    12  N    7.761615   7.836148   6.693005   5.877991   6.509783
    13  C    7.553668   7.379728   6.082463   5.173913   5.810086
    14  N    6.597772   6.293320   5.013980   3.976366   4.966004
    15  C    9.117421   8.831527   7.511175   7.336982   6.307935
    16  C    9.660715   9.143157   7.733132   7.372532   6.629292
    17  C    8.862661   8.222989   6.753081   6.204125   5.819803
    18  C    7.681428   7.097562   5.613714   4.990849   4.787942
    19  N    9.464434   8.638248   7.155905   6.443105   6.395334
    20  C    8.786224   7.885111   6.403533   5.508543   5.876187
    21  N    7.640728   6.868251   5.369096   4.472551   4.848952
    22  H    1.094657   2.182809   3.476439   4.542436   4.229556
    23  H    1.096580   2.202407   2.808708   3.524558   3.593371
    24  H    1.097439   2.211381   2.838898   4.024191   3.037727
    25  H    2.181423   1.095478   2.121359   2.792907   3.419819
    26  H    2.182879   1.098080   2.144602   3.381323   2.823272
    27  H    4.034590   3.062358   2.213023   1.077021   3.259001
    28  H    3.297108   2.840976   2.151786   3.187432   1.014917
    29  H    5.260757   4.667578   3.293571   3.260284   2.160719
    30  H    5.946825   6.713540   6.179805   5.949278   6.230984
    31  H    7.533017   8.354990   7.877649   7.554325   7.990810
    32  H    7.541176   8.206905   7.474438   7.122759   7.308447
    33  H    7.032978   7.469321   6.870970   6.189839   7.265286
    34  H    8.412087   8.821494   8.041524   7.308841   8.198113
    35  H    5.584904   5.481900   4.597276   3.612192   5.088160
    36  H    8.563841   8.726477   7.599045   6.845362   7.330049
    37  H    8.265477   8.004180   6.624982   5.741903   6.181402
    38  H    9.018983   8.849506   7.524249   7.264289   6.410997
    39  H    8.223992   7.948774   6.690484   6.672052   5.417719
    40  H    9.932294   9.706899   8.439672   8.351999   7.181557
    41  H    9.966128   9.359057   7.991189   7.729271   6.836162
    42  H   10.627840  10.129924   8.696863   8.244460   7.641374
    43  H    7.044675   6.652871   5.219953   4.731513   4.331810
    44  H   10.388674   9.512271   8.046736   7.352158   7.271879
    45  H    9.267107   8.253181   6.815919   5.817207   6.460875
    46  O    6.874273   5.983672   4.855698   3.473471   5.364185
    47  H    7.449449   6.414796   5.346400   4.003139   5.892536
    48  H    6.685721   5.914091   4.945021   3.583490   5.633234
    49  Mn   6.328627   5.579783   4.171201   2.977114   4.154764
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346959   0.000000
     8  C    6.769013   6.495208   0.000000
     9  C    6.688428   6.128358   1.554159   0.000000
    10  C    5.543333   4.920567   2.540953   1.502639   0.000000
    11  C    4.556192   3.729596   3.585384   2.638424   1.384441
    12  N    5.597613   5.123375   3.270121   2.556579   1.403093
    13  C    4.720734   4.207981   4.406178   3.697242   2.263250
    14  N    3.952712   3.162948   4.583178   3.764963   2.284681
    15  C    5.298947   6.018696   8.270310   8.414719   7.245535
    16  C    5.472805   5.986513   9.018863   8.910913   7.593990
    17  C    4.540496   4.799053   8.381248   8.076528   6.663926
    18  C    3.453802   3.579821   7.177890   6.845902   5.422809
    19  N    5.098836   5.093835   9.207365   8.697465   7.221133
    20  C    4.568383   4.237573   8.671058   8.004846   6.503333
    21  N    3.500863   3.133552   7.407846   6.812110   5.321630
    22  H    5.435226   5.621097   7.750271   8.111507   7.879965
    23  H    4.501906   4.496964   6.062188   6.350011   6.115874
    24  H    4.225547   4.729065   6.934794   7.433725   7.065380
    25  H    4.374194   4.129904   7.993075   7.894193   7.320818
    26  H    4.078653   4.364634   8.664675   8.776684   8.116454
    27  H    3.237943   2.190768   6.840283   6.302671   5.380828
    28  H    2.117980   3.186581   7.578687   7.837410   6.967294
    29  H    1.076553   2.165622   7.027256   7.013380   5.807964
    30  H    6.051640   5.870362   1.096246   2.201586   2.811027
    31  H    7.757865   7.478909   1.094809   2.183250   3.477634
    32  H    6.871012   6.735670   1.097371   2.210940   2.837343
    33  H    6.894991   6.213807   2.179542   1.095496   2.122477
    34  H    7.614852   7.023808   2.184249   1.098179   2.143998
    35  H    4.582206   3.617948   3.985388   3.061236   2.213653
    36  H    6.415325   6.049314   3.352710   2.842381   2.152544
    37  H    4.969514   4.594901   5.288038   4.671326   3.296554
    38  H    5.366793   5.957049   7.389651   7.543507   6.434283
    39  H    4.535859   5.430872   8.088831   8.318242   7.172036
    40  H    6.262174   7.059858   9.014055   9.261182   8.163808
    41  H    5.770887   6.386674   9.951577   9.867219   8.534636
    42  H    6.440500   6.839038   9.405713   9.238677   7.939545
    43  H    3.080186   3.378032   6.324965   6.166414   4.830009
    44  H    6.011839   6.031427  10.174080   9.647174   8.172164
    45  H    5.217113   4.694313   9.315700   8.512948   7.016384
    46  O    4.571183   3.253368   7.172271   6.122576   4.905237
    47  H    5.136846   3.855922   8.145221   7.068252   5.862792
    48  H    4.993156   3.650977   6.809324   5.699474   4.647203
    49  Mn   3.034084   1.976908   6.350262   5.599688   4.182793
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205772   0.000000
    13  C    2.213441   1.364433   0.000000
    14  N    1.411149   2.212356   1.347231   0.000000
    15  C    7.087275   6.241617   5.410311   5.983335   0.000000
    16  C    7.269981   6.562775   5.509281   5.991503   1.544140
    17  C    6.158547   5.745206   4.529501   4.810003   2.540374
    18  C    4.833482   4.650478   3.406874   3.517872   3.048737
    19  N    6.570617   6.365928   5.052898   5.168217   3.874897
    20  C    5.685806   5.833736   4.471868   4.310275   4.772602
    21  N    4.481535   4.742090   3.388398   3.118616   4.430854
    22  H    7.113769   8.751316   8.598276   7.624002  10.157669
    23  H    5.396740   7.029995   6.960757   6.012165   9.119136
    24  H    6.385637   7.724994   7.522054   6.711433   8.534166
    25  H    6.217003   8.141716   7.701986   6.511545   9.629913
    26  H    7.075874   8.735356   8.198251   7.145615   9.074128
    27  H    4.059685   6.062258   5.422264   4.116204   8.194063
    28  H    6.104982   7.185645   6.536469   5.810384   6.358700
    29  H    4.972463   5.605212   4.651483   4.159108   4.268576
    30  H    3.485784   3.639429   4.530381   4.482879   8.039354
    31  H    4.523944   4.252386   5.448697   5.612533   9.286310
    32  H    3.992963   3.073724   4.241307   4.711010   7.640113
    33  H    2.800529   3.416965   4.375221   4.133400   9.221233
    34  H    3.393943   2.804642   4.069718   4.367332   8.880122
    35  H    1.078175   3.260948   3.240409   2.191237   7.861654
    36  H    3.187915   1.014868   2.118797   3.186165   6.351242
    37  H    3.261403   2.164444   1.077117   2.165190   4.697855
    38  H    6.440005   5.356905   4.662011   5.409237   1.097302
    39  H    6.902712   6.339389   5.507544   5.877546   1.097541
    40  H    8.094316   7.119669   6.381041   7.027347   1.094108
    41  H    8.111303   7.569224   6.472557   6.824890   2.172241
    42  H    7.733078   6.785174   5.786370   6.437762   2.172533
    43  H    4.360591   4.101793   3.029839   3.207776   2.908519
    44  H    7.542458   7.271135   5.974272   6.134829   4.344320
    45  H    6.113575   6.443164   5.097691   4.801766   5.825903
    46  O    3.615039   5.236662   4.359207   3.179972   7.976041
    47  H    4.589097   6.151283   5.220981   4.103751   8.521686
    48  H    3.374152   5.215093   4.560427   3.329796   8.620994
    49  Mn   2.997806   4.146764   3.011064   1.972089   5.958141
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505228   0.000000
    18  C    2.637100   1.385758   0.000000
    19  N    2.564724   1.402059   2.206627   0.000000
    20  C    3.703263   2.261280   2.209019   1.367334   0.000000
    21  N    3.772054   2.289923   1.413197   2.219186   1.346116
    22  H   10.716790   9.932492   8.764747  10.514728   9.822013
    23  H    9.676754   8.823854   7.559249   9.434383   8.693067
    24  H    9.207417   8.559225   7.442799   9.291839   8.759681
    25  H    9.835730   8.802201   7.644562   9.085497   8.202436
    26  H    9.367719   8.526993   7.518136   8.924964   8.257716
    27  H    8.136535   6.871161   5.644299   6.961301   5.880723
    28  H    6.819996   6.207499   5.303259   6.891189   6.536136
    29  H    4.478414   3.692907   2.754817   4.423340   4.157519
    30  H    8.831589   8.181451   6.929288   9.040615   8.491247
    31  H   10.077966   9.468722   8.272087  10.296715   9.750056
    32  H    8.474668   7.986902   6.887317   8.907880   8.521851
    33  H    9.659069   8.723195   7.434035   9.253811   8.437851
    34  H    9.335793   8.539152   7.391133   9.119491   8.460391
    35  H    8.015547   6.837405   5.480964   7.162887   6.165188
    36  H    6.760526   6.120891   5.172552   6.813453   6.433675
    37  H    4.661251   3.746070   2.842402   4.278404   3.897775
    38  H    2.198468   2.826709   3.006347   4.179303   4.901543
    39  H    2.197903   2.828806   3.032652   4.163614   4.893795
    40  H    2.174159   3.476392   4.129745   4.713404   5.736992
    41  H    1.099319   2.137772   3.336190   2.846184   4.073337
    42  H    1.099422   2.138490   3.317609   2.871332   4.086458
    43  H    3.060066   2.217524   1.077020   3.261761   3.232839
    44  H    2.858275   2.155164   3.190500   1.015104   2.120795
    45  H    4.676220   3.293714   3.260475   2.162112   1.078573
    46  O    7.512186   6.040774   4.966852   5.710765   4.386595
    47  H    7.915238   6.417684   5.481452   5.891533   4.530333
    48  H    8.269679   6.826603   5.673868   6.588890   5.286240
    49  Mn   5.632653   4.229569   3.014878   4.238849   3.120876
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.699668   0.000000
    23  H    7.479441   1.773559   0.000000
    24  H    7.601320   1.767849   1.777911   0.000000
    25  H    7.229748   2.501954   2.544612   3.103897   0.000000
    26  H    7.340645   2.503924   3.099411   2.552578   1.757693
    27  H    4.915111   4.835836   3.802056   4.663032   2.814024
    28  H    5.560106   4.185007   3.854682   2.812348   3.854943
    29  H    3.166565   6.304511   5.394192   4.931224   5.411004
    30  H    7.176570   6.693526   5.032068   5.858765   7.069285
    31  H    8.490585   8.178832   6.555173   7.498911   8.613347
    32  H    7.294718   8.351496   6.693917   7.342958   8.620338
    33  H    7.243711   7.742712   6.007072   7.298583   7.483423
    34  H    7.352362   9.201276   7.441773   8.526962   8.946125
    35  H    4.980398   6.459144   4.770145   5.968216   5.452528
    36  H    5.425295   9.543124   7.824052   8.454913   9.075084
    37  H    2.998056   9.336322   7.766176   8.158401   8.385178
    38  H    4.382985  10.075805   8.893318   8.463118   9.615991
    39  H    4.393444   9.240042   8.307982   7.597031   8.799174
    40  H    5.495459  10.945906   9.971263   9.273741  10.551518
    41  H    4.329785  10.989239  10.095930   9.489825  10.072635
    42  H    4.324392  11.696254  10.581711  10.191742  10.789127
    43  H    2.186310   8.135619   6.876502   6.728419   7.277522
    44  H    3.191820  11.426223  10.397529  10.207607   9.950224
    45  H    2.167973  10.266299   9.170913   9.347606   8.445320
    46  O    3.751098   7.738925   6.474190   7.367150   5.757120
    47  H    4.159768   8.262868   7.133340   7.988225   6.103028
    48  H    4.552787   7.490192   6.174089   7.270255   5.577773
    49  Mn   2.042065   7.345830   6.007656   6.523224   5.742052
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.876501   0.000000
    28  H    2.814491   4.215481   0.000000
    29  H    4.942039   4.249092   2.555009   0.000000
    30  H    7.672102   6.174584   6.658647   6.382435   0.000000
    31  H    9.343579   7.647694   8.432183   8.054808   1.773600
    32  H    9.125825   7.397599   7.720385   6.960992   1.777312
    33  H    8.540945   6.000915   7.959761   7.370797   2.540346
    34  H    9.853957   7.234196   8.859096   7.870656   3.099625
    35  H    6.508517   3.365240   5.967926   5.206994   3.720092
    36  H    9.611982   7.064811   7.937316   6.316283   3.930458
    37  H    8.735846   6.073681   6.852119   4.684517   5.436355
    38  H    9.214717   8.065382   6.546708   4.431440   7.253938
    39  H    8.129082   7.601575   5.371408   3.483923   7.717714
    40  H    9.893067   9.237248   7.123383   5.214388   8.802563
    41  H    9.459666   8.529072   6.935280   4.754520   9.691640
    42  H   10.399504   8.944970   7.872538   5.481792   9.337361
    43  H    7.128116   5.465846   4.790690   2.374601   6.025105
    44  H    9.739511   7.849990   7.723354   5.312705  10.033309
    45  H    8.619776   6.025955   7.181614   4.959100   9.158276
    46  O    6.722875   2.963057   6.371525   5.144964   6.924924
    47  H    7.059888   3.429439   6.884584   5.695693   7.895576
    48  H    6.747929   2.873240   6.647415   5.672503   6.574910
    49  Mn   6.260744   3.146107   5.086116   3.344082   6.039711
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768866   0.000000
    33  H    2.501163   3.102232   0.000000
    34  H    2.504091   2.555908   1.757088   0.000000
    35  H    4.797222   4.608818   2.827070   3.902516   0.000000
    36  H    4.226531   2.888120   3.847957   2.781400   4.217325
    37  H    6.327021   4.960765   5.412232   4.932120   4.251123
    38  H    8.388870   6.701022   8.409160   7.943499   7.296592
    39  H    9.103270   7.541238   9.051287   8.904642   7.571785
    40  H    9.989407   8.304865  10.110850   9.687556   8.888202
    41  H   11.014686   9.437563  10.573015  10.341769   8.781005
    42  H   10.445893   8.795433  10.042663   9.544280   8.554405
    43  H    7.412926   6.001434   6.796839   6.773664   5.045797
    44  H   11.260091   9.843589  10.214994  10.024495   8.134287
    45  H   10.373815   9.246948   8.854540   8.935733   6.487288
    46  O    8.057962   7.591093   5.973946   6.714525   3.325993
    47  H    9.018887   8.567234   6.885115   7.625370   4.270676
    48  H    7.613572   7.347531   5.401467   6.296680   2.864874
    49  Mn   7.372041   6.528169   5.776408   6.271115   3.182273
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.559997   0.000000
    38  H    5.368593   3.955871   0.000000
    39  H    6.568053   4.967190   1.785081   0.000000
    40  H    7.124833   5.645260   1.767098   1.767306   0.000000
    41  H    7.815797   5.664744   3.094513   2.534554   2.491617
    42  H    6.858610   4.821202   2.538512   3.094318   2.489268
    43  H    4.608813   2.655853   2.651991   2.717092   3.989279
    44  H    7.663634   5.142236   4.761291   4.734923   5.017636
    45  H    7.081596   4.602052   5.962724   5.950030   6.763793
    46  O    6.196197   4.809412   7.740250   7.755764   9.068758
    47  H    7.088878   5.564789   8.371723   8.312333   9.605388
    48  H    6.185347   5.181723   8.307677   8.375542   9.714067
    49  Mn   5.073370   3.299291   5.727956   5.716479   7.052221
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759823   0.000000
    43  H    3.827608   3.787449   0.000000
    44  H    2.887011   2.930046   4.221106   0.000000
    45  H    4.949863   4.968510   4.247407   2.552806   0.000000
    46  O    8.040514   8.031476   5.191470   6.498115   4.194074
    47  H    8.353987   8.417696   5.846392   6.573860   4.116221
    48  H    8.845899   8.788497   5.763073   7.403058   5.130593
    49  Mn   6.218624   6.234762   3.140098   5.173429   3.440518
                   46         47         48         49
    46  O    0.000000
    47  H    0.979881   0.000000
    48  H    0.959995   1.580989   0.000000
    49  Mn   2.059296   2.776908   2.685753   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.538064   -2.863867    1.672916
      2          6           0       -3.675583   -3.566794    0.587957
      3          6           0       -2.369913   -2.862030    0.350280
      4          6           0       -1.924912   -2.055391   -0.683673
      5          7           0       -1.322779   -2.850845    1.282897
      6          6           0       -0.306275   -2.066266    0.824257
      7          7           0       -0.639855   -1.556620   -0.377110
      8          6           0       -3.135989    3.986126    1.910905
      9          6           0       -2.797900    4.126250    0.400451
     10          6           0       -1.654428    3.244627   -0.015646
     11          6           0       -1.613600    2.030832   -0.680260
     12          7           0       -0.318283    3.508708    0.321472
     13          6           0        0.477512    2.492151   -0.120117
     14          7           0       -0.282509    1.565563   -0.735611
     15          6           0        3.998304   -0.014145    3.134719
     16          6           0        4.782837   -0.329825    1.842736
     17          6           0        3.903266   -0.376587    0.622131
     18          6           0        2.545593   -0.152786    0.457929
     19          7           0        4.370324   -0.683093   -0.663824
     20          6           0        3.328685   -0.642755   -1.548675
     21          7           0        2.193174   -0.323821   -0.899890
     22          1           0       -5.485050   -3.398702    1.797184
     23          1           0       -4.766268   -1.829412    1.389522
     24          1           0       -4.036124   -2.850299    2.648746
     25          1           0       -4.228681   -3.600155   -0.357051
     26          1           0       -3.494345   -4.609584    0.880400
     27          1           0       -2.429397   -1.835934   -1.609582
     28          1           0       -1.315661   -3.366584    2.156979
     29          1           0        0.626923   -1.921337    1.341078
     30          1           0       -3.409205    2.954384    2.161138
     31          1           0       -3.982812    4.632665    2.162867
     32          1           0       -2.292210    4.281845    2.547152
     33          1           0       -3.677292    3.861203   -0.196651
     34          1           0       -2.569098    5.174970    0.168428
     35          1           0       -2.438647    1.493418   -1.119515
     36          1           0        0.007825    4.341325    0.801431
     37          1           0        1.549104    2.467034   -0.014091
     38          1           0        3.506024    0.964912    3.078320
     39          1           0        3.240515   -0.780450    3.342387
     40          1           0        4.683019    0.010812    3.987723
     41          1           0        5.299487   -1.293510    1.956255
     42          1           0        5.567554    0.426549    1.698354
     43          1           0        1.824132    0.125039    1.207782
     44          1           0        5.332558   -0.899983   -0.903618
     45          1           0        3.429746   -0.839426   -2.604340
     46          8           0       -0.651858   -0.217979   -3.342291
     47          1           0       -0.389668   -0.730555   -4.135190
     48          1           0       -1.527789    0.149883   -3.480183
     49         25           0        0.242901   -0.180032   -1.487927
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2070165      0.1614504      0.1254400
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.0350641471 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52195.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.38D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.002523   -0.004144   -0.003280 Ang=  -0.67 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1400 S= 0.6790
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.34716857     A.U. after   60 cycles
            NFock= 60  Conv=0.59D-08     -V/T= 2.0509
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1184 S= 0.6698
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1184,   after     0.7529
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52195.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000258430    0.000228723   -0.000250823
      3        6          -0.000522125    0.000908752   -0.000727866
      4        6           0.000101442   -0.000888394    0.002153993
      5        7           0.001024969   -0.000313358    0.000470417
      6        6           0.001487782   -0.001886593    0.000756925
      7        7          -0.004590696    0.003044855   -0.003489328
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000086719   -0.000236683   -0.000253835
     10        6          -0.000012972   -0.000583677    0.000338605
     11        6           0.000789193    0.001527521   -0.000486171
     12        7           0.000754898    0.000491579   -0.000066684
     13        6           0.000646889    0.001981007   -0.000958434
     14        7          -0.005647216   -0.003229524   -0.000192251
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000102707    0.000058019    0.000145957
     17        6          -0.000715177    0.000526545    0.000584653
     18        6           0.002589912   -0.000710573   -0.001109297
     19        7           0.000038849   -0.000111632   -0.000516105
     20        6          -0.000467673   -0.000574033   -0.001517404
     21        7          -0.003468732    0.002058188    0.005954562
     22        1          -0.000166613   -0.000064553    0.000054468
     23        1          -0.000023815   -0.000227521    0.000040015
     24        1          -0.000000883   -0.000011643    0.000061808
     25        1          -0.000019537   -0.000082991    0.000191571
     26        1           0.000105698   -0.000276378   -0.000105938
     27        1          -0.000298391    0.000859461   -0.000302386
     28        1          -0.000089656    0.000178525   -0.000167524
     29        1          -0.000102855    0.000391879    0.000021061
     30        1          -0.000107508    0.000007128   -0.000027795
     31        1          -0.000076889    0.000072189    0.000028065
     32        1          -0.000012930    0.000091464    0.000019811
     33        1           0.000039335    0.000018222    0.000025716
     34        1           0.000063672    0.000129201   -0.000058715
     35        1          -0.000020818   -0.001134247    0.001882124
     36        1          -0.000068121   -0.000231891    0.000029691
     37        1           0.000074226   -0.000356063    0.000244185
     38        1           0.000059222   -0.000017579    0.000047501
     39        1           0.000119197    0.000084717   -0.000004112
     40        1           0.000110946    0.000030579    0.000096284
     41        1           0.000085225   -0.000071396   -0.000101263
     42        1           0.000097988    0.000001578   -0.000092263
     43        1          -0.000045487    0.000342778   -0.000014516
     44        1          -0.000086550    0.000047007    0.000124787
     45        1          -0.000118066   -0.000058616   -0.000008357
     46        8           0.007010269   -0.010589672   -0.004513712
     47        1           0.003174007    0.000355218    0.001486091
     48        1          -0.016192831    0.011420995   -0.001050262
     49       25           0.014284632   -0.003075087    0.002004082
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016192831 RMS     0.002590254

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.019214907 RMS     0.001443523
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -5.51D-03 DEPred=-5.81D-03 R= 9.49D-01
 TightC=F SS=  1.41D+00  RLast= 3.24D-01 DXNew= 8.4853D-01 9.7228D-01
 Trust test= 9.49D-01 RLast= 3.24D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00819   0.00918   0.01005   0.01182   0.01374
     Eigenvalues ---    0.01431   0.01436   0.01574   0.01668   0.01701
     Eigenvalues ---    0.01840   0.01862   0.01867   0.01898   0.01908
     Eigenvalues ---    0.01933   0.02015   0.02118   0.02131   0.02162
     Eigenvalues ---    0.02276   0.02283   0.02288   0.03052   0.03254
     Eigenvalues ---    0.03821   0.03968   0.04065   0.04616   0.04668
     Eigenvalues ---    0.05287   0.05304   0.05323   0.05332   0.05374
     Eigenvalues ---    0.05459   0.05554   0.05555   0.05572   0.06595
     Eigenvalues ---    0.09379   0.09392   0.09422   0.09897   0.11032
     Eigenvalues ---    0.11541   0.11688   0.12831   0.12851   0.12909
     Eigenvalues ---    0.13352   0.15141   0.15982   0.15986   0.15990
     Eigenvalues ---    0.15994   0.15995   0.15997   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16284   0.16556   0.19658   0.20742   0.22184
     Eigenvalues ---    0.22700   0.22775   0.22857   0.22998   0.23166
     Eigenvalues ---    0.23572   0.23729   0.23780   0.24826   0.24851
     Eigenvalues ---    0.24989   0.27351   0.27428   0.28011   0.31823
     Eigenvalues ---    0.31992   0.32112   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34392   0.35707   0.35997   0.36195
     Eigenvalues ---    0.36317   0.36340   0.36359   0.39366   0.39753
     Eigenvalues ---    0.40133   0.42790   0.42840   0.43064   0.45244
     Eigenvalues ---    0.45421   0.45431   0.45559   0.45578   0.45595
     Eigenvalues ---    0.49351   0.49595   0.49657   0.50509   0.53281
     Eigenvalues ---    0.54334   0.54635   0.549551000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.08891282D-03 EMin= 2.29999973D-03
 Quartic linear search produced a step of  0.21945.
 Iteration  1 RMS(Cart)=  0.08549413 RMS(Int)=  0.00186283
 Iteration  2 RMS(Cart)=  0.00363411 RMS(Int)=  0.00027304
 Iteration  3 RMS(Cart)=  0.00000373 RMS(Int)=  0.00027303
 New curvilinear step failed, DQL= 2.79D-05 SP=-5.10D-05.
 ITry= 1 IFail=1 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07820344 RMS(Int)=  0.00155249
 Iteration  2 RMS(Cart)=  0.00303302 RMS(Int)=  0.00023408
 Iteration  3 RMS(Cart)=  0.00000172 RMS(Int)=  0.00023408
 Iteration  4 RMS(Cart)=  0.00000412 RMS(Int)=  0.00023408
 New curvilinear step failed, DQL= 5.57D-09 SP=-2.45D-01.
 ITry= 2 IFail=1 DXMaxC= 2.80D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07090708 RMS(Int)=  0.00127049
 Iteration  2 RMS(Cart)=  0.00248676 RMS(Int)=  0.00019848
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00019848
 ITry= 3 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00036   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00017   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00046   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00036   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00024   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00069   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00006   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00033   0.00000   0.00000   0.00000   4.60240
    R1        2.93676  -0.00015   0.00000  -0.00048  -0.00017   2.93659
    R2        2.06860   0.00018  -0.00018   0.00032   0.00016   2.06876
    R3        2.07224  -0.00022   0.00032  -0.00026  -0.00011   2.07212
    R4        2.07386   0.00005  -0.00013  -0.00001  -0.00011   2.07375
    R5        2.83960  -0.00036  -0.00003  -0.00081  -0.00076   2.83884
    R6        2.07015  -0.00012   0.00004  -0.00026  -0.00017   2.06998
    R7        2.07507   0.00026  -0.00010   0.00061   0.00040   2.07547
    R8        2.61695  -0.00036   0.00011  -0.00097  -0.00082   2.61613
    R9        2.64993   0.00058  -0.00020   0.00092   0.00058   2.65051
   R10        2.66855  -0.00015   0.00054   0.00054   0.00086   2.66941
   R11        2.03527   0.00056  -0.00057   0.00083   0.00009   2.03536
   R12        2.57669  -0.00076  -0.00128  -0.00209  -0.00290   2.57379
   R13        1.91792  -0.00025   0.00038  -0.00029   0.00015   1.91806
   R14        2.54538   0.00164   0.00104   0.00308   0.00349   2.54887
   R15        2.03439  -0.00003  -0.00020  -0.00004  -0.00023   2.03417
   R16        3.73582  -0.00163  -0.02072  -0.02178  -0.03829   3.69753
   R17        2.93693  -0.00020   0.00011  -0.00055  -0.00028   2.93665
   R18        2.07160   0.00000  -0.00007   0.00002  -0.00034   2.07127
   R19        2.06889   0.00011  -0.00011   0.00014   0.00025   2.06913
   R20        2.07373   0.00002  -0.00009   0.00000  -0.00005   2.07368
   R21        2.83958  -0.00057   0.00006   0.00006  -0.00014   2.83944
   R22        2.07019  -0.00005  -0.00001  -0.00010  -0.00009   2.07010
   R23        2.07526   0.00015  -0.00009   0.00033   0.00018   2.07544
   R24        2.61621  -0.00020   0.00014  -0.00100  -0.00092   2.61529
   R25        2.65146   0.00021  -0.00016   0.00089   0.00060   2.65206
   R26        2.66668  -0.00064   0.00043  -0.00025   0.00003   2.66672
   R27        2.03746   0.00023  -0.00018   0.00038   0.00013   2.03759
   R28        2.57841  -0.00065  -0.00098  -0.00084  -0.00165   2.57675
   R29        1.91782  -0.00021   0.00037  -0.00024   0.00019   1.91801
   R30        2.54590   0.00149   0.00116   0.00311   0.00362   2.54951
   R31        2.03546   0.00005  -0.00011   0.00022   0.00007   2.03552
   R32        3.72671  -0.00093  -0.02062  -0.01258  -0.03099   3.69572
   R33        2.91800  -0.00001  -0.00040  -0.00081  -0.00097   2.91703
   R34        2.07360  -0.00004   0.00003  -0.00010  -0.00016   2.07344
   R35        2.07405  -0.00013   0.00008  -0.00034  -0.00016   2.07389
   R36        2.06756   0.00015  -0.00009   0.00032   0.00020   2.06777
   R37        2.84447  -0.00039  -0.00007  -0.00013  -0.00021   2.84426
   R38        2.07741   0.00010  -0.00001   0.00024   0.00018   2.07759
   R39        2.07761   0.00009   0.00001   0.00021   0.00018   2.07778
   R40        2.61870  -0.00113   0.00026  -0.00072  -0.00042   2.61828
   R41        2.64951   0.00043  -0.00037   0.00052   0.00008   2.64958
   R42        2.67056  -0.00034   0.00112   0.00114   0.00196   2.67252
   R43        2.03527   0.00011  -0.00003   0.00039   0.00028   2.03555
   R44        2.58389   0.00000  -0.00090  -0.00136  -0.00192   2.58197
   R45        1.91827  -0.00014   0.00025  -0.00011   0.00017   1.91844
   R46        2.54379   0.00069   0.00099   0.00203   0.00261   2.54640
   R47        2.03821   0.00004   0.00003   0.00015   0.00015   2.03836
   R48        3.85894  -0.00246  -0.01016  -0.02238  -0.02813   3.83081
   R49        1.85171  -0.00116   0.00099  -0.00124   0.00000   1.85171
   R50        1.81413   0.01921  -0.01757   0.04640   0.01956   1.83368
   R51        3.89150   0.00687   0.02499   0.05656   0.07024   3.96174
    A1        1.91599   0.00000  -0.00057  -0.00051  -0.00108   1.91490
    A2        1.94095   0.00000   0.00043   0.00039   0.00080   1.94175
    A3        1.95254   0.00005   0.00030   0.00071   0.00078   1.95332
    A4        1.88621  -0.00004  -0.00018  -0.00074  -0.00068   1.88554
    A5        1.87630  -0.00002  -0.00003  -0.00029  -0.00034   1.87595
    A6        1.88948   0.00001   0.00003   0.00037   0.00046   1.88993
    A7        1.96115  -0.00002   0.00061   0.00014   0.00040   1.96155
    A8        1.91327  -0.00001   0.00028   0.00078   0.00087   1.91414
    A9        1.91262   0.00007  -0.00022  -0.00048  -0.00039   1.91224
   A10        1.89288   0.00015   0.00085   0.00285   0.00322   1.89609
   A11        1.92209  -0.00012  -0.00118  -0.00211  -0.00278   1.91931
   A12        1.85892  -0.00006  -0.00038  -0.00121  -0.00138   1.85754
   A13        2.30568   0.00035   0.00143   0.00314   0.00375   2.30944
   A14        2.15004  -0.00082  -0.00113  -0.00338  -0.00369   2.14636
   A15        1.82550   0.00047  -0.00007   0.00043   0.00028   1.82578
   A16        1.91354  -0.00004  -0.00005   0.00011   0.00005   1.91358
   A17        2.22691   0.00045   0.00027   0.00225   0.00207   2.22898
   A18        2.14233  -0.00040  -0.00019  -0.00251  -0.00220   2.14012
   A19        1.91513  -0.00026   0.00050   0.00035   0.00074   1.91588
   A20        2.18214   0.00012  -0.00014  -0.00024  -0.00032   2.18182
   A21        2.18567   0.00014  -0.00037  -0.00009  -0.00043   2.18525
   A22        1.91038   0.00008   0.00011  -0.00010  -0.00006   1.91032
   A23        2.16785   0.00013   0.00014   0.00147   0.00136   2.16921
   A24        2.20423  -0.00022  -0.00028  -0.00167  -0.00159   2.20264
   A25        1.86017  -0.00025  -0.00050  -0.00062  -0.00097   1.85920
   A26        2.12977   0.00262   0.00500   0.01442   0.01613   2.14589
   A27        2.28372  -0.00234  -0.00357  -0.01232  -0.01326   2.27046
   A28        1.94005  -0.00003   0.00049   0.00034   0.00091   1.94095
   A29        1.91632  -0.00004  -0.00079  -0.00099  -0.00173   1.91459
   A30        1.95188   0.00004   0.00024   0.00060   0.00070   1.95257
   A31        1.88651   0.00000  -0.00014  -0.00050  -0.00051   1.88600
   A32        1.88905   0.00007   0.00031   0.00102   0.00130   1.89035
   A33        1.87776  -0.00002  -0.00013  -0.00051  -0.00072   1.87704
   A34        1.96250  -0.00057   0.00073   0.00286   0.00236   1.96487
   A35        1.91058   0.00014   0.00001  -0.00126  -0.00094   1.90964
   A36        1.91427   0.00019  -0.00018  -0.00003   0.00015   1.91443
   A37        1.89439   0.00020   0.00018  -0.00023   0.00017   1.89456
   A38        1.92116   0.00014  -0.00071  -0.00116  -0.00147   1.91969
   A39        1.85786  -0.00007  -0.00006  -0.00037  -0.00043   1.85742
   A40        2.30470  -0.00026   0.00022  -0.00163  -0.00139   2.30331
   A41        2.15042  -0.00032  -0.00007   0.00175   0.00153   2.15194
   A42        1.82583   0.00057  -0.00001  -0.00017  -0.00005   1.82578
   A43        1.91316  -0.00004   0.00012   0.00135   0.00109   1.91426
   A44        2.22688   0.00008  -0.00169  -0.00149  -0.00301   2.22387
   A45        2.14300  -0.00003   0.00177   0.00050   0.00202   2.14503
   A46        1.91498  -0.00047   0.00028   0.00017   0.00033   1.91530
   A47        2.18223   0.00025  -0.00009   0.00006   0.00000   2.18223
   A48        2.18571   0.00023  -0.00019  -0.00017  -0.00028   2.18543
   A49        1.90842   0.00022   0.00027   0.00007   0.00018   1.90860
   A50        2.17216   0.00010   0.00015   0.00143   0.00137   2.17353
   A51        2.20207  -0.00032  -0.00043  -0.00171  -0.00173   2.20034
   A52        1.86236  -0.00028  -0.00067  -0.00125  -0.00155   1.86081
   A53        2.16291   0.00225   0.00381   0.00779   0.00950   2.17241
   A54        2.25592  -0.00197  -0.00287  -0.00629  -0.00756   2.24836
   A55        1.94694   0.00005   0.00031   0.00051   0.00076   1.94770
   A56        1.94590   0.00004   0.00032   0.00050   0.00067   1.94657
   A57        1.91667  -0.00001  -0.00040  -0.00033  -0.00070   1.91597
   A58        1.89963  -0.00001   0.00023   0.00038   0.00059   1.90021
   A59        1.87599  -0.00005  -0.00021  -0.00069  -0.00071   1.87528
   A60        1.87602  -0.00003  -0.00028  -0.00046  -0.00070   1.87532
   A61        1.96921  -0.00077   0.00093   0.00115   0.00172   1.97093
   A62        1.90879   0.00036   0.00007   0.00022   0.00035   1.90914
   A63        1.90908   0.00020   0.00017   0.00085   0.00083   1.90991
   A64        1.90830   0.00019  -0.00057  -0.00101  -0.00135   1.90695
   A65        1.90917   0.00021  -0.00058  -0.00046  -0.00092   1.90825
   A66        1.85585  -0.00015  -0.00007  -0.00086  -0.00077   1.85508
   A67        2.29638  -0.00068   0.00138   0.00229   0.00304   2.29942
   A68        2.16023   0.00055  -0.00145  -0.00264  -0.00339   2.15684
   A69        1.82657   0.00013   0.00007   0.00035   0.00035   1.82692
   A70        1.91625   0.00041  -0.00009  -0.00002  -0.00006   1.91619
   A71        2.23376  -0.00017  -0.00042  -0.00006  -0.00050   2.23326
   A72        2.13308  -0.00025   0.00050  -0.00004   0.00043   2.13350
   A73        1.91062  -0.00017   0.00042   0.00028   0.00063   1.91125
   A74        2.18848   0.00001  -0.00035  -0.00054  -0.00077   2.18770
   A75        2.18408   0.00016  -0.00007   0.00026   0.00014   2.18423
   A76        1.91528  -0.00022   0.00028   0.00007   0.00028   1.91556
   A77        2.16112   0.00022  -0.00049   0.00022  -0.00029   2.16083
   A78        2.20679   0.00000   0.00021  -0.00029   0.00001   2.20679
   A79        1.85604  -0.00015  -0.00068  -0.00067  -0.00120   1.85485
   A80        2.10171   0.00405   0.00623   0.02565   0.02649   2.12820
   A81        2.32337  -0.00388  -0.00548  -0.02465  -0.02496   2.29841
   A82        1.90537   0.00186  -0.00392   0.01096   0.00386   1.90922
   A83        2.24213  -0.00396  -0.00351  -0.02245  -0.02245   2.21968
   A84        2.11616   0.00255   0.01069   0.02543   0.03006   2.14622
   A85        1.85776  -0.00085  -0.00179  -0.01014  -0.01084   1.84691
   A86        1.78813   0.00017   0.00100   0.00653   0.00659   1.79472
   A87        1.87458  -0.00006   0.00042   0.00026   0.00033   1.87491
   A88        1.77922   0.00063   0.00245   0.01345   0.01319   1.79241
   A89        1.81736  -0.00132  -0.00481  -0.02223  -0.02223   1.79513
   A90        2.30902   0.00102   0.00195   0.00800   0.00827   2.31729
    D1        3.12149   0.00008   0.00103   0.00300   0.00348   3.12496
    D2        1.01540  -0.00008  -0.00064  -0.00124  -0.00147   1.01393
    D3       -1.01886  -0.00004  -0.00022   0.00005  -0.00008  -1.01894
    D4        1.03499   0.00014   0.00135   0.00400   0.00452   1.03951
    D5       -1.07110  -0.00003  -0.00031  -0.00024  -0.00042  -1.07152
    D6       -3.10536   0.00002   0.00011   0.00105   0.00096  -3.10439
    D7       -1.08022   0.00008   0.00080   0.00275   0.00283  -1.07740
    D8        3.09687  -0.00008  -0.00086  -0.00148  -0.00212   3.09476
    D9        1.06261  -0.00004  -0.00044  -0.00019  -0.00073   1.06188
   D10       -1.83775  -0.00019  -0.00461  -0.01390  -0.01551  -1.85326
   D11        1.22573  -0.00007  -0.00049  -0.01009  -0.00841   1.21732
   D12        0.28005  -0.00012  -0.00329  -0.01088  -0.01194   0.26810
   D13       -2.93966   0.00000   0.00083  -0.00707  -0.00484  -2.94450
   D14        2.30793  -0.00017  -0.00390  -0.01186  -0.01329   2.29464
   D15       -0.91177  -0.00006   0.00022  -0.00805  -0.00619  -0.91796
   D16        3.06492   0.00027   0.00205   0.01612   0.01471   3.07963
   D17       -0.10710   0.00027   0.00315   0.01053   0.01154  -0.09556
   D18       -0.00914   0.00022  -0.00145   0.01299   0.00873  -0.00041
   D19        3.10203   0.00022  -0.00035   0.00740   0.00555   3.10758
   D20       -3.07614  -0.00016  -0.00267  -0.00685  -0.00792  -3.08406
   D21        0.08798  -0.00016  -0.00171  -0.00771  -0.00778   0.08019
   D22        0.00560  -0.00006   0.00058  -0.00377  -0.00230   0.00329
   D23       -3.11347  -0.00006   0.00155  -0.00463  -0.00217  -3.11564
   D24        0.00948  -0.00031   0.00182  -0.01764  -0.01207  -0.00259
   D25       -2.99909  -0.00026  -0.00354  -0.02666  -0.02476  -3.02385
   D26       -3.10345  -0.00032   0.00077  -0.01247  -0.00918  -3.11262
   D27        0.17117  -0.00027  -0.00459  -0.02149  -0.02186   0.14931
   D28        0.00016  -0.00013   0.00055  -0.00726  -0.00526  -0.00510
   D29       -3.10295   0.00005   0.00144   0.00092   0.00196  -3.10099
   D30        3.11918  -0.00013  -0.00042  -0.00640  -0.00540   3.11378
   D31        0.01606   0.00004   0.00047   0.00177   0.00183   0.01789
   D32       -0.00579   0.00026  -0.00143   0.01501   0.01045   0.00466
   D33        2.98660   0.00076   0.00572   0.02809   0.02760   3.01419
   D34        3.09632   0.00009  -0.00233   0.00670   0.00313   3.09945
   D35       -0.19447   0.00059   0.00482   0.01979   0.02028  -0.17419
   D36        1.57437  -0.00161  -0.00821  -0.08050  -0.07267   1.50170
   D37       -2.84786  -0.00113  -0.00572  -0.06662  -0.05936  -2.90722
   D38       -0.36383   0.00029  -0.00211  -0.05081  -0.04291  -0.40674
   D39       -1.39838  -0.00188  -0.01566  -0.09377  -0.09051  -1.48889
   D40        0.46258  -0.00140  -0.01317  -0.07989  -0.07720   0.38538
   D41        2.94660   0.00002  -0.00956  -0.06408  -0.06075   2.88586
   D42       -1.03896  -0.00007  -0.00091  -0.00172  -0.00231  -1.04127
   D43        1.06808  -0.00009  -0.00020  -0.00100  -0.00119   1.06689
   D44        3.10045   0.00001  -0.00037  -0.00219  -0.00217   3.09828
   D45       -3.12547  -0.00002  -0.00054  -0.00066  -0.00112  -3.12659
   D46       -1.01843  -0.00004   0.00018   0.00006  -0.00001  -1.01844
   D47        1.01395   0.00007   0.00000  -0.00113  -0.00099   1.01296
   D48        1.07461   0.00002   0.00000   0.00025   0.00048   1.07509
   D49       -3.10153  -0.00001   0.00071   0.00097   0.00160  -3.09994
   D50       -1.06916   0.00010   0.00054  -0.00022   0.00062  -1.06854
   D51        1.77359  -0.00009   0.00206  -0.00499  -0.00222   1.77137
   D52       -1.28437   0.00008  -0.00045  -0.00397  -0.00380  -1.28817
   D53       -0.34273  -0.00003   0.00146  -0.00509  -0.00267  -0.34540
   D54        2.88249   0.00013  -0.00105  -0.00407  -0.00425   2.87824
   D55       -2.36970  -0.00014   0.00183  -0.00387  -0.00143  -2.37113
   D56        0.85553   0.00002  -0.00069  -0.00285  -0.00302   0.85251
   D57       -3.06203   0.00019  -0.00113  -0.01452  -0.01243  -3.07447
   D58        0.09701  -0.00080  -0.00802  -0.03759  -0.03799   0.05902
   D59        0.00727   0.00002   0.00103  -0.01531  -0.01099  -0.00373
   D60       -3.11687  -0.00097  -0.00585  -0.03838  -0.03655   3.12976
   D61        3.07338  -0.00029   0.00157   0.00384   0.00440   3.07778
   D62       -0.09198  -0.00002   0.00114   0.00683   0.00650  -0.08549
   D63       -0.00407  -0.00014  -0.00037   0.00472   0.00327  -0.00080
   D64        3.11376   0.00013  -0.00081   0.00771   0.00536   3.11912
   D65       -0.00793   0.00011  -0.00134   0.02056   0.01486   0.00693
   D66        3.07115  -0.00013   0.00218   0.02414   0.02113   3.09228
   D67        3.11721   0.00105   0.00504   0.04228   0.03897  -3.12700
   D68       -0.08689   0.00081   0.00855   0.04586   0.04524  -0.04165
   D69       -0.00077   0.00022  -0.00046   0.00810   0.00600   0.00523
   D70        3.10759   0.00024  -0.00069   0.00157   0.00075   3.10834
   D71       -3.11854  -0.00005  -0.00003   0.00510   0.00390  -3.11464
   D72       -0.01018  -0.00003  -0.00026  -0.00143  -0.00135  -0.01153
   D73        0.00523  -0.00020   0.00108  -0.01728  -0.01257  -0.00734
   D74       -3.06937  -0.00015  -0.00310  -0.02181  -0.02004  -3.08942
   D75       -3.10242  -0.00023   0.00130  -0.01068  -0.00729  -3.10971
   D76        0.10617  -0.00019  -0.00288  -0.01522  -0.01477   0.09140
   D77       -1.08495   0.00196   0.01271   0.09428   0.08831  -0.99663
   D78       -2.95228   0.00180   0.01124   0.08531   0.07970  -2.87258
   D79        0.89288   0.00099   0.01030   0.08095   0.07529   0.96816
   D80        1.97930   0.00179   0.01728   0.09909   0.09647   2.07577
   D81        0.11197   0.00163   0.01581   0.09012   0.08786   0.19983
   D82       -2.32606   0.00081   0.01487   0.08575   0.08344  -2.24262
   D83       -1.06061   0.00000  -0.00019  -0.00077  -0.00077  -1.06138
   D84        3.09464   0.00003  -0.00013  -0.00040  -0.00046   3.09418
   D85        1.06865  -0.00011  -0.00019   0.00003  -0.00019   1.06846
   D86        1.06721   0.00006   0.00055   0.00045   0.00100   1.06822
   D87       -1.06072   0.00008   0.00060   0.00082   0.00132  -1.05940
   D88       -3.08671  -0.00005   0.00055   0.00125   0.00158  -3.08512
   D89       -3.13861   0.00004   0.00014  -0.00002   0.00010  -3.13851
   D90        1.01665   0.00006   0.00019   0.00035   0.00041   1.01706
   D91       -1.00934  -0.00007   0.00014   0.00078   0.00068  -1.00866
   D92        0.03564  -0.00011   0.00072   0.00253   0.00266   0.03830
   D93       -3.10721  -0.00015   0.00020   0.00410   0.00334  -3.10386
   D94        2.16385  -0.00003   0.00103   0.00286   0.00330   2.16716
   D95       -0.97900  -0.00008   0.00051   0.00443   0.00399  -0.97501
   D96       -2.09357   0.00001   0.00030   0.00099   0.00110  -2.09247
   D97        1.04677  -0.00003  -0.00023   0.00256   0.00178   1.04855
   D98       -3.13956  -0.00026   0.00012  -0.00143  -0.00113  -3.14068
   D99        0.01695   0.00011   0.00123   0.00723   0.00703   0.02398
   D100       0.00311  -0.00023   0.00056  -0.00278  -0.00171   0.00140
   D101      -3.12357   0.00014   0.00168   0.00588   0.00645  -3.11712
   D102       3.14134   0.00023   0.00011   0.00114   0.00112  -3.14073
   D103      -0.00210   0.00005  -0.00005  -0.00054  -0.00044  -0.00254
   D104      -0.00122   0.00020  -0.00029   0.00236   0.00164   0.00042
   D105       3.13852   0.00001  -0.00045   0.00067   0.00009   3.13861
   D106      -0.00390   0.00017  -0.00063   0.00222   0.00117  -0.00273
   D107       3.07753   0.00021   0.00019   0.00588   0.00516   3.08269
   D108       3.12380  -0.00017  -0.00168  -0.00585  -0.00644   3.11736
   D109      -0.07796  -0.00013  -0.00086  -0.00219  -0.00245  -0.08041
   D110      -0.00120  -0.00010  -0.00010  -0.00107  -0.00098  -0.00219
   D111       3.13845  -0.00021  -0.00032  -0.00207  -0.00199   3.13646
   D112      -3.14096   0.00009   0.00006   0.00062   0.00057  -3.14038
   D113      -0.00130  -0.00002  -0.00016  -0.00038  -0.00044  -0.00174
   D114       0.00307  -0.00005   0.00044  -0.00068  -0.00011   0.00297
   D115      -3.06742  -0.00052  -0.00122  -0.00772  -0.00735  -3.07478
   D116      -3.13652   0.00007   0.00067   0.00035   0.00094  -3.13559
   D117       0.07617  -0.00041  -0.00098  -0.00669  -0.00631   0.06986
   D118      -1.00217  -0.00005  -0.00149  -0.01439  -0.01275  -1.01492
   D119       0.91870  -0.00070  -0.00234  -0.01903  -0.01811   0.90059
   D120       3.04775  -0.00119  -0.00537  -0.03141  -0.03060   3.01715
   D121       2.06029   0.00029   0.00003  -0.00776  -0.00585   2.05443
   D122      -2.30202  -0.00037  -0.00082  -0.01240  -0.01122  -2.31324
   D123      -0.17298  -0.00085  -0.00385  -0.02478  -0.02371  -0.19669
   D124      -1.60270  -0.00140  -0.00612  -0.02593  -0.02732  -1.63002
   D125       2.71473   0.00016  -0.00211  -0.00476  -0.00566   2.70907
   D126       0.60005  -0.00011  -0.00186  -0.00594  -0.00652   0.59353
   D127       1.30402   0.00150   0.01000   0.05877   0.05664   1.36066
   D128      -0.66173   0.00306   0.01402   0.07994   0.07830  -0.58343
   D129      -2.77641   0.00279   0.01427   0.07877   0.07744  -2.69897
         Item               Value     Threshold  Converged?
 Maximum Force            0.019215     0.000450     NO 
 RMS     Force            0.001466     0.000300     NO 
 Maximum Displacement     0.253338     0.001800     NO 
 RMS     Displacement     0.070898     0.001200     NO 
 Predicted change in Energy=-2.441185D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.848688   -3.350014    1.797017
      3          6           0       -1.638296   -2.663032    1.231540
      4          6           0       -1.456521   -1.862862    0.116536
      5          7           0       -0.387534   -2.674959    1.866135
      6          6           0        0.494037   -1.912764    1.161219
      7          7           0       -0.122755   -1.399251    0.077175
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.122739    4.236718    1.148788
     10          6           0       -1.090047    3.356091    0.504007
     11          6           0       -1.171162    2.095022   -0.060312
     12          7           0        0.273982    3.681555    0.448741
     13          6           0        0.969124    2.656959   -0.122462
     14          7           0        0.114622    1.666905   -0.453841
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.684187   -0.098411    1.010507
     17          6           0        4.542271   -0.197694    0.035034
     18          6           0        3.182608    0.025602    0.180506
     19          7           0        4.699538   -0.569298   -1.307747
     20          6           0        3.482148   -0.564523   -1.928039
     21          7           0        2.524805   -0.207438   -1.049554
     22          1           0       -4.273241   -3.172784    3.440290
     23          1           0       -3.664131   -1.607970    2.870753
     24          1           0       -2.643826   -2.652129    3.885828
     25          1           0       -3.631273   -3.367425    1.030771
     26          1           0       -2.613026   -4.398389    2.024217
     27          1           0       -2.176310   -1.626167   -0.648941
     28          1           0       -0.168523   -3.191805    2.711784
     29          1           0        1.531415   -1.789147    1.420597
     30          1           0       -2.198085    3.194031    3.086779
     31          1           0       -2.826117    4.851979    3.120485
     32          1           0       -1.080007    4.576348    3.068980
     33          1           0       -3.115282    3.902911    0.827160
     34          1           0       -2.011553    5.269298    0.791540
     35          1           0       -2.055198    1.492008   -0.192474
     36          1           0        0.677581    4.556534    0.767609
     37          1           0        2.030006    2.667874   -0.308660
     38          1           0        4.729255    1.257390    2.453867
     39          1           0        4.545487   -0.473083    2.852682
     40          1           0        6.094481    0.340383    3.099102
     41          1           0        6.219092   -1.058424    1.041593
     42          1           0        6.407919    0.646297    0.649184
     43          1           0        2.654929    0.349098    1.062095
     44          1           0        5.581413   -0.803064   -1.753017
     45          1           0        3.337561   -0.811127   -2.968122
     46          8           0       -0.781832   -0.167921   -2.877438
     47          1           0       -0.668774   -0.701208   -3.691680
     48          1           0       -1.660199    0.244414   -2.881765
     49         25           0        0.509165   -0.085298   -1.227692
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553975   0.000000
     3  C    2.539667   1.502250   0.000000
     4  C    3.618033   2.640789   1.384395   0.000000
     5  N    3.231747   2.552989   1.402590   2.205296   0.000000
     6  C    4.387182   3.693743   2.261569   2.213262   1.361990
     7  N    4.603132   3.767498   2.286168   1.412591   2.213123
     8  C    6.996060   7.654534   7.038636   6.624689   7.129441
     9  C    7.259891   7.648902   6.917232   6.222079   7.162179
    10  C    6.923021   7.052413   6.087670   5.246132   6.222739
    11  C    6.101686   5.992677   4.952391   3.972096   5.203651
    12  N    7.768460   7.811010   6.672584   5.817694   6.546135
    13  C    7.571307   7.371826   6.077358   5.135140   5.850162
    14  N    6.581798   6.246363   4.966044   3.905519   4.948357
    15  C    9.117421   8.876463   7.565383   7.391314   6.369594
    16  C    9.643781   9.165232   7.761758   7.409600   6.651052
    17  C    8.836304   8.226055   6.760838   6.226149   5.813153
    18  C    7.658651   7.098198   5.619122   5.009182   4.783334
    19  N    9.427853   8.622508   7.141417   6.449724   6.354969
    20  C    8.747981   7.855856   6.372254   5.500583   5.815852
    21  N    7.608704   6.844938   5.344599   4.466671   4.803293
    22  H    1.094741   2.181996   3.475824   4.549412   4.221909
    23  H    1.096520   2.202856   2.811438   3.538958   3.589403
    24  H    1.097382   2.211820   2.838389   4.029913   3.028289
    25  H    2.181919   1.095388   2.123308   2.798050   3.420407
    26  H    2.182673   1.098293   2.142404   3.377225   2.819222
    27  H    4.046912   3.066993   2.213766   1.077069   3.259646
    28  H    3.281579   2.836391   2.151965   3.187528   1.014996
    29  H    5.257477   4.665115   3.293400   3.260946   2.159984
    30  H    5.961364   6.701589   6.169316   5.911381   6.262037
    31  H    7.520977   8.308114   7.839287   7.482552   8.010922
    32  H    7.583039   8.220300   7.489759   7.093808   7.382940
    33  H    6.931455   7.322336   6.742152   6.041573   7.196419
    34  H    8.353916   8.718045   7.953287   7.185498   8.179450
    35  H    5.439573   5.294608   4.412027   3.421849   4.937873
    36  H    8.586809   8.718243   7.596095   6.796097   7.391598
    37  H    8.308341   8.028107   6.651858   5.732733   6.254606
    38  H    9.025976   8.892966   7.576906   7.311834   6.479995
    39  H    8.225613   8.004061   6.757452   6.741074   5.491469
    40  H    9.938677   9.761902   8.503184   8.412349   7.254586
    41  H    9.944282   9.383320   8.021808   7.772894   6.851319
    42  H   10.612620  10.147551   8.719654   8.272182   7.660933
    43  H    7.036317   6.671831   5.247230   4.763493   4.364399
    44  H   10.349135   9.495067   8.030645   7.358730   7.227073
    45  H    9.224227   8.211100   6.769481   5.796937   6.381241
    46  O    6.954526   6.020642   4.882910   3.505982   5.379795
    47  H    7.547420   6.472556   5.387655   4.058632   5.904582
    48  H    6.843405   6.018589   5.037162   3.670409   5.717077
    49  Mn   6.344047   5.575160   4.159823   2.971633   4.133059
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348806   0.000000
     8  C    6.803788   6.482928   0.000000
     9  C    6.683099   6.075561   1.554008   0.000000
    10  C    5.540946   4.871459   2.542772   1.502565   0.000000
    11  C    4.508589   3.650754   3.585390   2.637098   1.383954
    12  N    5.643798   5.109800   3.275841   2.557840   1.403409
    13  C    4.770316   4.205342   4.412287   3.697477   2.263059
    14  N    3.945428   3.120840   4.591168   3.765388   2.285180
    15  C    5.369088   6.082399   8.270310   8.445573   7.286690
    16  C    5.500204   6.023610   9.008999   8.930877   7.621048
    17  C    4.538496   4.817467   8.362149   8.082501   6.676251
    18  C    3.456511   3.600876   7.154455   6.842352   5.427005
    19  N    5.058352   5.085405   9.186786   8.699185   7.225678
    20  C    4.504450   4.208679   8.646793   7.995845   6.495462
    21  N    3.452487   3.114404   7.379490   6.795800   5.308431
    22  H    5.432197   5.628720   7.745378   8.048376   7.834582
    23  H    4.506193   4.515416   6.039743   6.285016   6.072009
    24  H    4.220941   4.736173   6.987862   7.430958   7.067506
    25  H    4.376213   4.134338   7.918086   7.753232   7.207008
    26  H    4.071479   4.357436   8.652024   8.693206   8.047512
    27  H    3.238761   2.189937   6.729041   6.132547   5.228016
    28  H    2.116408   3.186927   7.634760   7.838678   6.971257
    29  H    1.076434   2.166352   7.099878   7.052501   5.846851
    30  H    6.085611   5.870515   1.096067   2.201973   2.815088
    31  H    7.786135   7.459743   1.094939   2.181943   3.478157
    32  H    6.944475   6.750926   1.097344   2.211284   2.840461
    33  H    6.852799   6.134380   2.178681   1.095451   2.122502
    34  H    7.615553   6.967597   2.184301   1.098275   2.142944
    35  H    4.463581   3.488040   3.968568   3.055648   2.211653
    36  H    6.483860   6.048852   3.357937   2.844182   2.152919
    37  H    5.049949   4.617873   5.295602   4.672336   3.296787
    38  H    5.445905   6.020665   7.394203   7.584817   6.486199
    39  H    4.620387   5.509420   8.086299   8.339708   7.206809
    40  H    6.340113   7.128281   9.021573   9.300960   8.212579
    41  H    5.789686   6.423807   9.940067   9.881102   8.555727
    42  H    6.464129   6.867399   9.400361   9.268919   7.973929
    43  H    3.129744   3.426707   6.299102   6.160132   4.835112
    44  H    5.967042   6.020181  10.155221   9.652659   8.179309
    45  H    5.133292   4.646882   9.290557   8.499681   7.001792
    46  O    4.580728   3.268072   7.201819   6.116320   4.893651
    47  H    5.135233   3.871650   8.177029   7.065923   5.851746
    48  H    5.063582   3.717619   6.857558   5.691906   4.633687
    49  Mn   3.007782   1.956649   6.355899   5.590564   4.171261
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205598   0.000000
    13  C    2.213699   1.363559   0.000000
    14  N    1.411166   2.213338   1.349145   0.000000
    15  C    7.103265   6.328454   5.506482   6.033683   0.000000
    16  C    7.276923   6.623749   5.577410   6.023347   1.543628
    17  C    6.157025   5.782562   4.576159   4.829058   2.541303
    18  C    4.826573   4.679536   3.451861   3.536779   3.054066
    19  N    6.566568   6.382833   5.072437   5.172157   3.874287
    20  C    5.675815   5.828430   4.466916   4.300321   4.774504
    21  N    4.465433   4.736598   3.388866   3.110790   4.436479
    22  H    7.044635   8.752632   8.611707   7.605274  10.157519
    23  H    5.340242   7.025237   6.972519   6.004724   9.099302
    24  H    6.346353   7.774492   7.570087   6.715342   8.523016
    25  H    6.089412   8.079474   7.667256   6.448278   9.681710
    26  H    6.970553   8.723671   8.198657   7.097086   9.138485
    27  H    3.899238   5.948173   5.340048   4.016312   8.243088
    28  H    6.053126   7.249845   6.598124   5.805895   6.421365
    29  H    4.958203   5.696861   4.739732   4.179129   4.354751
    30  H    3.488061   3.648018   4.540803   4.496300   8.002777
    31  H    4.522959   4.256609   5.453318   5.618580   9.285620
    32  H    3.994716   3.082141   4.250682   4.722527   7.657494
    33  H    2.799227   3.417500   4.374535   4.131944   9.235939
    34  H    3.392335   2.803944   4.067450   4.364496   8.943777
    35  H    1.078245   3.260423   3.241688   2.192492   7.835871
    36  H    3.187844   1.014966   2.117926   3.187290   6.462826
    37  H    3.261490   2.164447   1.077153   2.166036   4.842799
    38  H    6.468203   5.454041   4.768107   5.469671   1.097219
    39  H    6.910917   6.425396   5.607051   5.928340   1.097456
    40  H    8.114815   7.215681   6.481843   7.081086   1.094214
    41  H    8.110134   7.626481   6.536150   6.850423   2.172120
    42  H    7.748849   6.846762   5.849674   6.470231   2.172760
    43  H    4.352817   4.141302   3.093758   3.238493   2.916255
    44  H    7.540651   7.288921   5.991967   6.137948   4.340675
    45  H    6.101610   6.422201   5.072957   4.780124   5.827262
    46  O    3.634376   5.195832   4.316907   3.169233   8.032972
    47  H    4.610654   6.102499   5.167138   4.087209   8.559174
    48  H    3.409473   5.162099   4.510816   3.326903   8.700712
    49  Mn   2.989996   4.129761   2.992169   1.955691   5.983826
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505117   0.000000
    18  C    2.638594   1.385535   0.000000
    19  N    2.562337   1.402100   2.206781   0.000000
    20  C    3.701525   2.260991   2.209962   1.366317   0.000000
    21  N    3.773253   2.290545   1.414235   2.219700   1.347498
    22  H   10.700747   9.907582   8.743314  10.480112   9.786114
    23  H    9.650406   8.796318   7.535504   9.406894   8.671014
    24  H    9.173044   8.514273   7.405875   9.232356   8.699810
    25  H    9.872419   8.823010   7.659279   9.093986   8.198266
    26  H    9.400062   8.532348   7.520660   8.901545   8.214012
    27  H    8.177728   6.902731   5.668715   6.987724   5.897570
    28  H    6.835030   6.190417   5.290477   6.836094   6.462040
    29  H    4.502475   3.676651   2.749104   4.355329   4.064287
    30  H    8.790978   8.139370   6.887468   9.002872   8.458142
    31  H   10.068944   9.450521   8.248767  10.277887   9.727296
    32  H    8.476143   7.975356   6.871859   8.890250   8.497764
    33  H    9.668239   8.722416   7.423954   9.253642   8.430609
    34  H    9.385342   8.568133   7.406012   9.139745   8.462288
    35  H    7.992163   6.814209   5.451979   7.149774   6.156598
    36  H    6.840586   6.170509   5.210490   6.837938   6.430967
    37  H    4.769232   3.826366   2.923931   4.313218   3.896086
    38  H    2.198495   2.828955   3.012904   4.181796   4.906704
    39  H    2.197868   2.831076   3.040831   4.164392   4.898402
    40  H    2.173272   3.476694   4.134767   4.711020   5.737185
    41  H    1.099416   2.136761   3.337187   2.840368   4.068601
    42  H    1.099515   2.137790   3.317763   2.868069   4.082683
    43  H    3.062569   2.217182   1.077169   3.261906   3.234176
    44  H    2.853798   2.154858   3.190527   1.015192   2.120011
    45  H    4.673768   3.293413   3.261593   2.161089   1.078653
    46  O    7.545220   6.068727   5.010514   5.715806   4.386362
    47  H    7.926793   6.426268   5.509558   5.875314   4.512124
    48  H    8.319093   6.868319   5.733948   6.601962   5.292230
    49  Mn   5.638312   4.227653   3.023676   4.218991   3.091725
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.669798   0.000000
    23  H    7.458768   1.773141   0.000000
    24  H    7.553096   1.767648   1.778109   0.000000
    25  H    7.225688   2.501157   2.546035   3.104521   0.000000
    26  H    7.308176   2.502735   3.099659   2.552640   1.756886
    27  H    4.926842   4.848809   3.821281   4.672826   2.823177
    28  H    5.505281   4.168908   3.840975   2.792267   3.853217
    29  H    3.096817   6.299813   5.397173   4.924910   5.412603
    30  H    7.140373   6.705786   5.025452   5.917326   7.023809
    31  H    8.462818   8.160469   6.518862   7.545238   8.519024
    32  H    7.269222   8.389497   6.705429   7.440675   8.588759
    33  H    7.226866   7.631171   5.903161   7.248881   7.291467
    34  H    7.345937   9.132352   7.372309   8.527801   8.790546
    35  H    4.959750   6.314821   4.645631   5.844049   5.253040
    36  H    5.423076   9.560137   7.827821   8.527594   9.023558
    37  H    3.010177   9.375438   7.798378   8.230484   8.382660
    38  H    4.390818  10.081885   8.878796   8.467418   9.659842
    39  H    4.402405   9.241409   8.287710   7.582998   8.863181
    40  H    5.500368  10.952096   9.953830   9.269955  10.612075
    41  H    4.329530  10.968743  10.066079   9.443563  10.117376
    42  H    4.323557  11.681730  10.557617  10.163147  10.818546
    43  H    2.187630   8.127669   6.857979   6.712498   7.302729
    44  H    3.192567  11.388600  10.368568  10.142493   9.959870
    45  H    2.169313  10.225921   9.151563   9.281320   8.431515
    46  O    3.778434   7.818748   6.589619   7.441779   5.799159
    47  H    4.174157   8.364559   7.270481   8.070040   6.179535
    48  H    4.590797   7.646804   6.366988   7.426830   5.677892
    49  Mn   2.027179   7.361659   6.044186   6.532845   5.745976
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875785   0.000000
    28  H    2.811439   4.216266   0.000000
    29  H    4.934459   4.249327   2.554291   0.000000
    30  H    7.677633   6.098392   6.711084   6.443399   0.000000
    31  H    9.317538   7.523111   8.481291   8.122946   1.773232
    32  H    9.164474   7.314097   7.829597   7.075041   1.777981
    33  H    8.402189   5.799246   7.910132   7.371803   2.539613
    34  H    9.764498   7.046245   8.869856   7.922750   3.099943
    35  H    6.318359   3.153735   5.825149   5.121696   3.697405
    36  H    9.622775   6.955366   8.033210   6.436078   3.937565
    37  H    8.771096   6.020605   6.949276   4.806657   5.448174
    38  H    9.278013   8.101183   6.621940   4.535991   7.220747
    39  H    8.206016   7.666390   5.443638   3.587133   7.679733
    40  H    9.971560   9.290917   7.200804   5.307905   8.769841
    41  H    9.493536   8.582717   6.938478   4.759403   9.649613
    42  H   10.426745   8.974309   7.888912   5.505157   9.300329
    43  H    7.156511   5.492740   4.819890   2.441905   5.978690
    44  H    9.713016   7.879007   7.661742   5.238957   9.996048
    45  H    8.555780   6.037025   7.086718   4.845569   9.129430
    46  O    6.728770   3.006202   6.384310   5.143208   6.991450
    47  H    7.079600   3.519442   6.888953   5.670963   7.966127
    48  H    6.821448   2.958200   6.732049   5.729929   6.679302
    49  Mn   6.239049   3.149763   5.062520   3.310820   6.057876
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768481   0.000000
    33  H    2.498737   3.101873   0.000000
    34  H    2.502330   2.556304   1.756844   0.000000
    35  H    4.781153   4.593608   2.824161   3.903602   0.000000
    36  H    4.230746   2.895827   3.849230   2.782093   4.216772
    37  H    6.333347   4.972213   5.411968   4.930725   4.252653
    38  H    8.393395   6.718732   8.436925   8.018554   7.286081
    39  H    9.097722   7.562389   9.052041   8.956451   7.530180
    40  H    9.996600   8.331721  10.132771   9.763545   8.864422
    41  H   11.003202   9.441282  10.573143  10.384898   8.745942
    42  H   10.443299   8.796007  10.066209   9.606242   8.546810
    43  H    7.386120   5.987234   6.780864   6.786576   5.006544
    44  H   11.243535   9.826710  10.219394  10.049948   8.125298
    45  H   10.350499   9.218806   8.846779   8.928585   6.487719
    46  O    8.084155   7.612941   5.978353   6.673601   3.403800
    47  H    9.049730   8.586515   6.899509   7.586123   4.356237
    48  H    7.656110   7.383335   5.409066   6.234266   2.990785
    49  Mn   7.376141   6.535886   5.767569   6.253240   3.183634
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560166   0.000000
    38  H    5.490344   4.111808   0.000000
    39  H    6.678719   5.117357   1.785319   0.000000
    40  H    7.249455   5.792237   1.766656   1.766871   0.000000
    41  H    7.893743   5.766881   3.094694   2.534486   2.491091
    42  H    6.938354   4.916335   2.539336   3.094684   2.488760
    43  H    4.658235   2.765180   2.657979   2.730640   3.997498
    44  H    7.689370   5.171659   4.761252   4.732282   5.011365
    45  H    7.059956   4.570108   5.967708   5.954420   6.762973
    46  O    6.143023   4.748345   7.799128   7.829925   9.124751
    47  H    7.024371   5.484428   8.410861   8.370737   9.640605
    48  H    6.113716   5.109955   8.385714   8.479931   9.793622
    49  Mn   5.055314   3.276818   5.758980   5.752541   7.078002
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759464   0.000000
    43  H    3.832075   3.787315   0.000000
    44  H    2.877792   2.924779   4.220976   0.000000
    45  H    4.943904   4.963475   4.249089   2.551747   0.000000
    46  O    8.072468   8.049380   5.253432   6.492966   4.170292
    47  H    8.365057   8.410616   5.894788   6.544740   4.072633
    48  H    8.897941   8.816100   5.846821   7.403527   5.108740
    49  Mn   6.220924   6.233233   3.167985   5.149645   3.399374
                   46         47         48         49
    46  O    0.000000
    47  H    0.979882   0.000000
    48  H    0.970344   1.591567   0.000000
    49  Mn   2.096464   2.799665   2.747873   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475265   -2.907442    1.739879
      2          6           0       -3.666418   -3.554396    0.581409
      3          6           0       -2.365543   -2.847353    0.327304
      4          6           0       -1.947471   -1.999699   -0.684254
      5          7           0       -1.285478   -2.891272    1.221053
      6          6           0       -0.275050   -2.101875    0.761809
      7          7           0       -0.640860   -1.539282   -0.408213
      8          6           0       -3.131202    3.954516    1.967651
      9          6           0       -2.863972    4.050980    0.439834
     10          6           0       -1.708892    3.196000    0.001086
     11          6           0       -1.655482    1.961153   -0.621514
     12          7           0       -0.368372    3.519000    0.262298
     13          6           0        0.442172    2.518098   -0.185482
     14          7           0       -0.311854    1.546388   -0.739934
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.808824   -0.300066    1.838822
     17          6           0        3.910810   -0.352675    0.632099
     18          6           0        2.551141   -0.131413    0.483609
     19          7           0        4.362713   -0.665599   -0.657764
     20          6           0        3.312089   -0.629563   -1.530526
     21          7           0        2.182313   -0.308115   -0.870202
     22          1           0       -5.419404   -3.444580    1.876048
     23          1           0       -4.709718   -1.858360    1.523513
     24          1           0       -3.931732   -2.949416    2.692275
     25          1           0       -4.260622   -3.535586   -0.338614
     26          1           0       -3.479957   -4.612505    0.809191
     27          1           0       -2.482223   -1.727274   -1.578626
     28          1           0       -1.255051   -3.445413    2.070887
     29          1           0        0.678770   -1.993222    1.248771
     30          1           0       -3.358184    2.924619    2.266237
     31          1           0       -3.988788    4.581592    2.232630
     32          1           0       -2.272582    4.302633    2.555657
     33          1           0       -3.758989    3.734917   -0.107032
     34          1           0       -2.683350    5.097845    0.161164
     35          1           0       -2.484726    1.367477   -0.971537
     36          1           0       -0.050643    4.377806    0.700085
     37          1           0        1.517905    2.533606   -0.132402
     38          1           0        3.550429    0.994370    3.093518
     39          1           0        3.294316   -0.751294    3.366331
     40          1           0        4.745586    0.045395    3.983529
     41          1           0        5.329838   -1.262306    1.945368
     42          1           0        5.589638    0.457332    1.678793
     43          1           0        1.839971    0.154903    1.240282
     44          1           0        5.322552   -0.882580   -0.907253
     45          1           0        3.402020   -0.829863   -2.586596
     46          8           0       -0.639978   -0.177445   -3.379020
     47          1           0       -0.346722   -0.674912   -4.170661
     48          1           0       -1.498385    0.237625   -3.559077
     49         25           0        0.254847   -0.171531   -1.483126
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2079173      0.1608470      0.1257358
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2129.1782533276 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52201.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.002132   -0.001979   -0.004090 Ang=  -0.58 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1184 S= 0.6698
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.34999320     A.U. after   55 cycles
            NFock= 55  Conv=0.63D-08     -V/T= 2.0509
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1098 S= 0.6661
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1098,   after     0.7541
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52201.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000169784    0.000223066    0.000030856
      3        6          -0.000438535    0.001148826   -0.000437339
      4        6           0.000556368   -0.001278741    0.000907731
      5        7           0.000638931   -0.000685685    0.001073737
      6        6           0.001497647   -0.002083121   -0.001353027
      7        7          -0.004715972    0.000529727    0.001398287
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000061544   -0.000260120    0.000064868
     10        6           0.000535568   -0.000620609    0.000823482
     11        6          -0.000053303    0.001082974   -0.001035123
     12        7           0.000366157    0.001219596    0.000233354
     13        6          -0.000245775    0.000997457   -0.002710438
     14        7          -0.004273441    0.000790547    0.003880480
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000053875   -0.000028414    0.000009897
     17        6          -0.000543897    0.000265211    0.000464384
     18        6           0.001616274   -0.000060513   -0.001138362
     19        7           0.000399053   -0.000044329   -0.000637094
     20        6          -0.000764272   -0.000527849   -0.001376434
     21        7          -0.000604939    0.001538827    0.005335969
     22        1          -0.000140900   -0.000006779    0.000129063
     23        1           0.000061193   -0.000197534   -0.000011132
     24        1           0.000035388    0.000016570    0.000063619
     25        1           0.000070651    0.000145970    0.000089799
     26        1           0.000021314   -0.000228325   -0.000073396
     27        1          -0.000247714    0.000605265   -0.000413303
     28        1          -0.000156335    0.000275475   -0.000184440
     29        1           0.000141779    0.000503028    0.000134142
     30        1           0.000017461   -0.000104067   -0.000028772
     31        1          -0.000039935    0.000018447    0.000105067
     32        1           0.000027934   -0.000027611   -0.000001224
     33        1           0.000057305   -0.000042036   -0.000063215
     34        1           0.000030270    0.000119909   -0.000013051
     35        1           0.000293862   -0.000907725    0.000655854
     36        1          -0.000082502   -0.000282817    0.000012940
     37        1           0.000279337   -0.000279837    0.000291052
     38        1          -0.000026880   -0.000048978   -0.000007310
     39        1           0.000015883    0.000127610   -0.000093948
     40        1           0.000087661    0.000035679    0.000072754
     41        1           0.000076545   -0.000066891   -0.000019255
     42        1           0.000038486    0.000057243   -0.000005710
     43        1          -0.000317393    0.000118131   -0.000033169
     44        1          -0.000134526    0.000050596    0.000132796
     45        1          -0.000150776   -0.000146966    0.000031118
     46        8           0.002105791   -0.006055037   -0.001016969
     47        1           0.001735165   -0.000008131    0.001894320
     48        1          -0.005577957    0.007071531   -0.001101185
     49       25           0.007991849   -0.003073707   -0.005577840
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007991849 RMS     0.001575469

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008059098 RMS     0.000762844
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -2.82D-03 DEPred=-2.44D-03 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 1.4270D+00 1.0229D+00
 Trust test= 1.16D+00 RLast= 3.41D-01 DXMaxT set to 1.02D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00619   0.00720
     Eigenvalues ---    0.00760   0.00824   0.00951   0.01164   0.01374
     Eigenvalues ---    0.01433   0.01439   0.01573   0.01654   0.01691
     Eigenvalues ---    0.01839   0.01854   0.01863   0.01903   0.01932
     Eigenvalues ---    0.01965   0.02018   0.02113   0.02131   0.02166
     Eigenvalues ---    0.02267   0.02282   0.02289   0.02693   0.03260
     Eigenvalues ---    0.03827   0.03941   0.04060   0.04582   0.04629
     Eigenvalues ---    0.05272   0.05295   0.05314   0.05324   0.05367
     Eigenvalues ---    0.05456   0.05560   0.05565   0.05576   0.06504
     Eigenvalues ---    0.09383   0.09413   0.09445   0.10161   0.11535
     Eigenvalues ---    0.11640   0.12757   0.12844   0.12902   0.12917
     Eigenvalues ---    0.13233   0.15123   0.15976   0.15982   0.15988
     Eigenvalues ---    0.15995   0.15995   0.15996   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16033
     Eigenvalues ---    0.16232   0.16849   0.19537   0.20739   0.22182
     Eigenvalues ---    0.22682   0.22776   0.22782   0.22996   0.23124
     Eigenvalues ---    0.23592   0.23686   0.23763   0.24820   0.24874
     Eigenvalues ---    0.24972   0.27357   0.27429   0.28011   0.31817
     Eigenvalues ---    0.31997   0.32113   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34392   0.35711   0.35997   0.36195
     Eigenvalues ---    0.36318   0.36343   0.36360   0.39401   0.39804
     Eigenvalues ---    0.40163   0.42781   0.42835   0.43067   0.45270
     Eigenvalues ---    0.45422   0.45430   0.45567   0.45576   0.45587
     Eigenvalues ---    0.49240   0.49536   0.49596   0.50288   0.53069
     Eigenvalues ---    0.54309   0.54502   0.549731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.53929309D-03 EMin= 2.29998102D-03
 Quartic linear search produced a step of  1.19021.
 Iteration  1 RMS(Cart)=  0.14748576 RMS(Int)=  0.00621978
 Iteration  2 RMS(Cart)=  0.01482791 RMS(Int)=  0.00090774
 Iteration  3 RMS(Cart)=  0.00015630 RMS(Int)=  0.00090472
 New curvilinear step failed, DQL= 9.48D-07 SP=-2.57D-01.
 ITry= 1 IFail=1 DXMaxC= 5.74D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14316577 RMS(Int)=  0.00558303
 Iteration  2 RMS(Cart)=  0.01171823 RMS(Int)=  0.00084713
 Iteration  3 RMS(Cart)=  0.00009833 RMS(Int)=  0.00084618
 New curvilinear step failed, DQL= 5.69D-07 SP=-1.95D-01.
 ITry= 2 IFail=1 DXMaxC= 5.46D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13797037 RMS(Int)=  0.00507869
 Iteration  2 RMS(Cart)=  0.00959769 RMS(Int)=  0.00079037
 Iteration  3 RMS(Cart)=  0.00005521 RMS(Int)=  0.00079012
 New curvilinear step failed, DQL= 4.86D-05 SP=-1.07D-03.
 ITry= 3 IFail=1 DXMaxC= 5.18D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13142297 RMS(Int)=  0.00459472
 Iteration  2 RMS(Cart)=  0.00844921 RMS(Int)=  0.00073665
 Iteration  3 RMS(Cart)=  0.00003746 RMS(Int)=  0.00073655
 New curvilinear step failed, DQL= 8.37D-05 SP=-4.09D-04.
 ITry= 4 IFail=1 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12453478 RMS(Int)=  0.00412541
 Iteration  2 RMS(Cart)=  0.00759445 RMS(Int)=  0.00068555
 Iteration  3 RMS(Cart)=  0.00002623 RMS(Int)=  0.00068549
 New curvilinear step failed, DQL= 8.81D-05 SP=-1.91D-04.
 ITry= 5 IFail=1 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11767016 RMS(Int)=  0.00368336
 Iteration  2 RMS(Cart)=  0.00679297 RMS(Int)=  0.00063696
 Iteration  3 RMS(Cart)=  0.00001714 RMS(Int)=  0.00063694
 New curvilinear step failed, DQL= 9.11D-05 SP=-1.32D-04.
 ITry= 6 IFail=1 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11083833 RMS(Int)=  0.00326887
 Iteration  2 RMS(Cart)=  0.00604450 RMS(Int)=  0.00059090
 Iteration  3 RMS(Cart)=  0.00000994 RMS(Int)=  0.00059089
 New curvilinear step failed, DQL= 9.28D-05 SP=-7.53D-05.
 ITry= 7 IFail=1 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10405064 RMS(Int)=  0.00288216
 Iteration  2 RMS(Cart)=  0.00534869 RMS(Int)=  0.00054735
 Iteration  3 RMS(Cart)=  0.00000434 RMS(Int)=  0.00054735
 New curvilinear step failed, DQL= 9.33D-05 SP=-2.89D-05.
 ITry= 8 IFail=1 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09732122 RMS(Int)=  0.00252347
 Iteration  2 RMS(Cart)=  0.00470517 RMS(Int)=  0.00050633
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00050633
 ITry= 9 IFail=0 DXMaxC= 3.51D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00004   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00020   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00005   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00009   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00027   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00037   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00003   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93659  -0.00007  -0.00020  -0.00014   0.00024   2.93683
    R2        2.06876   0.00016   0.00019   0.00038   0.00053   2.06929
    R3        2.07212  -0.00020  -0.00013  -0.00046  -0.00078   2.07134
    R4        2.07375   0.00007  -0.00013   0.00020   0.00001   2.07376
    R5        2.83884  -0.00012  -0.00090   0.00072  -0.00101   2.83784
    R6        2.06998  -0.00012  -0.00020  -0.00034  -0.00026   2.06973
    R7        2.07547   0.00021   0.00048   0.00052   0.00060   2.07608
    R8        2.61613  -0.00028  -0.00098  -0.00057  -0.00151   2.61462
    R9        2.65051   0.00071   0.00070   0.00237   0.00129   2.65180
   R10        2.66941  -0.00050   0.00103  -0.00169   0.00042   2.66983
   R11        2.03536   0.00059   0.00011   0.00152   0.00043   2.03579
   R12        2.57379   0.00016  -0.00345   0.00148  -0.00304   2.57075
   R13        1.91806  -0.00033   0.00018  -0.00077   0.00004   1.91810
   R14        2.54887   0.00061   0.00416   0.00004   0.00415   2.55303
   R15        2.03417   0.00023  -0.00027   0.00130   0.00000   2.03416
   R16        3.69753   0.00228  -0.04557   0.03906  -0.03815   3.65938
   R17        2.93665  -0.00019  -0.00034  -0.00072  -0.00042   2.93623
   R18        2.07127   0.00008  -0.00040   0.00038  -0.00106   2.07021
   R19        2.06913   0.00008   0.00029   0.00017   0.00095   2.07008
   R20        2.07368   0.00001  -0.00006  -0.00002   0.00007   2.07375
   R21        2.83944  -0.00035  -0.00017   0.00083  -0.00061   2.83882
   R22        2.07010  -0.00002  -0.00010   0.00002  -0.00009   2.07002
   R23        2.07544   0.00012   0.00022   0.00028   0.00029   2.07573
   R24        2.61529   0.00015  -0.00109   0.00111  -0.00159   2.61370
   R25        2.65206   0.00016   0.00071   0.00084   0.00100   2.65305
   R26        2.66672  -0.00082   0.00004  -0.00179  -0.00082   2.66589
   R27        2.03759   0.00019   0.00016   0.00036   0.00025   2.03784
   R28        2.57675   0.00016  -0.00197   0.00177  -0.00156   2.57519
   R29        1.91801  -0.00027   0.00022  -0.00060   0.00012   1.91812
   R30        2.54951   0.00039   0.00431  -0.00033   0.00418   2.55370
   R31        2.03552   0.00022   0.00008   0.00114   0.00032   2.03584
   R32        3.69572   0.00297  -0.03688   0.04852  -0.02795   3.66777
   R33        2.91703   0.00007  -0.00115  -0.00026  -0.00097   2.91606
   R34        2.07344  -0.00003  -0.00019  -0.00010  -0.00050   2.07294
   R35        2.07389  -0.00013  -0.00019  -0.00042  -0.00024   2.07365
   R36        2.06777   0.00012   0.00024   0.00026   0.00044   2.06820
   R37        2.84426  -0.00022  -0.00025   0.00054  -0.00028   2.84398
   R38        2.07759   0.00010   0.00022   0.00029   0.00028   2.07787
   R39        2.07778   0.00007   0.00021   0.00013   0.00024   2.07802
   R40        2.61828  -0.00074  -0.00050   0.00029  -0.00081   2.61747
   R41        2.64958   0.00066   0.00009   0.00186   0.00058   2.65017
   R42        2.67252  -0.00093   0.00233  -0.00208   0.00168   2.67419
   R43        2.03555   0.00016   0.00034   0.00071   0.00048   2.03603
   R44        2.58197   0.00027  -0.00229  -0.00006  -0.00210   2.57987
   R45        1.91844  -0.00019   0.00020  -0.00040   0.00012   1.91855
   R46        2.54640   0.00044   0.00311   0.00116   0.00336   2.54976
   R47        2.03836   0.00002   0.00018   0.00009   0.00020   2.03856
   R48        3.83081  -0.00057  -0.03348   0.00414  -0.03286   3.79795
   R49        1.85171  -0.00137   0.00000  -0.00268  -0.00053   1.85118
   R50        1.83368   0.00806   0.02327  -0.00807   0.02167   1.85536
   R51        3.96174   0.00121   0.08360   0.00095   0.08379   4.04553
    A1        1.91490   0.00016  -0.00129   0.00207  -0.00116   1.91374
    A2        1.94175  -0.00011   0.00095  -0.00128   0.00085   1.94260
    A3        1.95332   0.00002   0.00093   0.00008   0.00076   1.95408
    A4        1.88554  -0.00003  -0.00081   0.00000  -0.00059   1.88495
    A5        1.87595  -0.00007  -0.00041  -0.00033  -0.00071   1.87525
    A6        1.88993   0.00002   0.00054  -0.00055   0.00076   1.89070
    A7        1.96155   0.00023   0.00047   0.00393   0.00038   1.96193
    A8        1.91414  -0.00008   0.00104  -0.00141   0.00072   1.91486
    A9        1.91224  -0.00002  -0.00046  -0.00012   0.00008   1.91232
   A10        1.89609  -0.00011   0.00383  -0.00283   0.00349   1.89958
   A11        1.91931  -0.00007  -0.00330   0.00014  -0.00304   1.91627
   A12        1.85754   0.00004  -0.00164   0.00005  -0.00172   1.85582
   A13        2.30944  -0.00011   0.00446  -0.00058   0.00387   2.31330
   A14        2.14636  -0.00025  -0.00439   0.00031  -0.00395   2.14240
   A15        1.82578   0.00037   0.00033   0.00109   0.00058   1.82636
   A16        1.91358  -0.00005   0.00006  -0.00091  -0.00009   1.91350
   A17        2.22898   0.00040   0.00246   0.00317   0.00308   2.23206
   A18        2.14012  -0.00033  -0.00262  -0.00154  -0.00294   2.13718
   A19        1.91588  -0.00049   0.00089  -0.00139   0.00052   1.91640
   A20        2.18182   0.00020  -0.00038   0.00023  -0.00029   2.18152
   A21        2.18525   0.00029  -0.00051   0.00119  -0.00022   2.18503
   A22        1.91032  -0.00005  -0.00007  -0.00083  -0.00044   1.90988
   A23        2.16921   0.00023   0.00162   0.00290   0.00232   2.17153
   A24        2.20264  -0.00017  -0.00189  -0.00093  -0.00201   2.20063
   A25        1.85920   0.00022  -0.00115   0.00218  -0.00062   1.85858
   A26        2.14589   0.00146   0.01919   0.00914   0.01995   2.16584
   A27        2.27046  -0.00164  -0.01578  -0.00650  -0.01658   2.25388
   A28        1.94095  -0.00012   0.00108  -0.00128   0.00121   1.94217
   A29        1.91459   0.00015  -0.00206   0.00222  -0.00197   1.91262
   A30        1.95257  -0.00001   0.00083  -0.00048   0.00065   1.95322
   A31        1.88600  -0.00001  -0.00061   0.00035  -0.00045   1.88555
   A32        1.89035   0.00002   0.00155  -0.00120   0.00172   1.89208
   A33        1.87704  -0.00003  -0.00086   0.00043  -0.00126   1.87578
   A34        1.96487  -0.00029   0.00281   0.00483   0.00218   1.96705
   A35        1.90964   0.00013  -0.00112  -0.00008  -0.00104   1.90860
   A36        1.91443   0.00008   0.00018  -0.00128   0.00083   1.91525
   A37        1.89456   0.00002   0.00020  -0.00239   0.00014   1.89471
   A38        1.91969   0.00012  -0.00175  -0.00079  -0.00148   1.91822
   A39        1.85742  -0.00003  -0.00052  -0.00060  -0.00081   1.85661
   A40        2.30331  -0.00034  -0.00166  -0.00146  -0.00280   2.30051
   A41        2.15194  -0.00014   0.00182   0.00151   0.00269   2.15463
   A42        1.82578   0.00048  -0.00006   0.00146   0.00048   1.82625
   A43        1.91426  -0.00019   0.00130  -0.00110   0.00091   1.91516
   A44        2.22387   0.00065  -0.00359   0.00574  -0.00281   2.22106
   A45        2.14503  -0.00046   0.00241  -0.00484   0.00104   2.14607
   A46        1.91530  -0.00063   0.00039  -0.00189  -0.00020   1.91510
   A47        2.18223   0.00032   0.00000   0.00104   0.00031   2.18254
   A48        2.18543   0.00031  -0.00034   0.00080  -0.00006   2.18537
   A49        1.90860   0.00016   0.00021   0.00025  -0.00009   1.90851
   A50        2.17353   0.00005   0.00164   0.00093   0.00202   2.17555
   A51        2.20034  -0.00019  -0.00206  -0.00040  -0.00198   2.19836
   A52        1.86081   0.00018  -0.00184   0.00158  -0.00120   1.85961
   A53        2.17241   0.00100   0.01131   0.00338   0.01045   2.18286
   A54        2.24836  -0.00117  -0.00899  -0.00212  -0.00841   2.23995
   A55        1.94770  -0.00001   0.00090  -0.00066   0.00086   1.94856
   A56        1.94657  -0.00002   0.00080  -0.00056   0.00059   1.94717
   A57        1.91597   0.00004  -0.00084   0.00096  -0.00080   1.91517
   A58        1.90021  -0.00003   0.00070  -0.00119   0.00063   1.90085
   A59        1.87528   0.00000  -0.00085   0.00041  -0.00066   1.87462
   A60        1.87532   0.00003  -0.00083   0.00113  -0.00072   1.87459
   A61        1.97093  -0.00070   0.00205   0.00063   0.00171   1.97263
   A62        1.90914   0.00026   0.00042  -0.00040   0.00064   1.90977
   A63        1.90991   0.00013   0.00098  -0.00049   0.00088   1.91079
   A64        1.90695   0.00022  -0.00161   0.00012  -0.00147   1.90548
   A65        1.90825   0.00023  -0.00110   0.00003  -0.00097   1.90728
   A66        1.85508  -0.00010  -0.00092   0.00008  -0.00096   1.85412
   A67        2.29942  -0.00074   0.00362   0.00093   0.00324   2.30266
   A68        2.15684   0.00063  -0.00404  -0.00165  -0.00381   2.15303
   A69        1.82692   0.00011   0.00042   0.00072   0.00057   1.82749
   A70        1.91619   0.00024  -0.00007  -0.00112  -0.00016   1.91603
   A71        2.23326   0.00017  -0.00060   0.00376   0.00004   2.23330
   A72        2.13350  -0.00042   0.00051  -0.00256  -0.00011   2.13340
   A73        1.91125  -0.00031   0.00075  -0.00050   0.00058   1.91183
   A74        2.18770   0.00010  -0.00092  -0.00011  -0.00091   2.18679
   A75        2.18423   0.00021   0.00017   0.00063   0.00033   2.18455
   A76        1.91556  -0.00036   0.00034  -0.00119  -0.00006   1.91550
   A77        2.16083   0.00031  -0.00035   0.00130  -0.00001   2.16082
   A78        2.20679   0.00005   0.00001  -0.00011   0.00006   2.20685
   A79        1.85485   0.00031  -0.00142   0.00209  -0.00093   1.85392
   A80        2.12820   0.00255   0.03153   0.01754   0.03413   2.16233
   A81        2.29841  -0.00285  -0.02971  -0.01920  -0.03275   2.26566
   A82        1.90922   0.00168   0.00459   0.00926   0.00398   1.91320
   A83        2.21968  -0.00236  -0.02672  -0.00980  -0.03115   2.18852
   A84        2.14622   0.00088   0.03577   0.00710   0.03471   2.18093
   A85        1.84691  -0.00060  -0.01291  -0.00359  -0.01601   1.83090
   A86        1.79472  -0.00008   0.00785   0.00163   0.00899   1.80372
   A87        1.87491  -0.00009   0.00039  -0.00130  -0.00057   1.87434
   A88        1.79241   0.00039   0.01569   0.00964   0.01748   1.80989
   A89        1.79513  -0.00098  -0.02646  -0.01698  -0.02893   1.76619
   A90        2.31729   0.00101   0.00984   0.00830   0.01137   2.32866
    D1        3.12496  -0.00004   0.00414  -0.00218   0.00382   3.12879
    D2        1.01393   0.00000  -0.00175  -0.00022  -0.00137   1.01257
    D3       -1.01894   0.00001  -0.00010   0.00060   0.00025  -1.01869
    D4        1.03951  -0.00004   0.00538  -0.00272   0.00477   1.04428
    D5       -1.07152   0.00000  -0.00050  -0.00076  -0.00042  -1.07194
    D6       -3.10439   0.00001   0.00115   0.00006   0.00120  -3.10319
    D7       -1.07740   0.00000   0.00337  -0.00117   0.00265  -1.07474
    D8        3.09476   0.00004  -0.00252   0.00079  -0.00253   3.09222
    D9        1.06188   0.00005  -0.00087   0.00160  -0.00091   1.06097
   D10       -1.85326  -0.00011  -0.01846  -0.02154  -0.02220  -1.87546
   D11        1.21732   0.00001  -0.01001  -0.00331  -0.01029   1.20703
   D12        0.26810  -0.00013  -0.01421  -0.02272  -0.01863   0.24948
   D13       -2.94450  -0.00002  -0.00576  -0.00449  -0.00671  -2.95122
   D14        2.29464  -0.00018  -0.01582  -0.02420  -0.02039   2.27425
   D15       -0.91796  -0.00007  -0.00737  -0.00596  -0.00848  -0.92645
   D16        3.07963  -0.00019   0.01751  -0.01120   0.01464   3.09428
   D17       -0.09556   0.00022   0.01373   0.01286   0.01622  -0.07934
   D18       -0.00041  -0.00027   0.01039  -0.02700   0.00446   0.00405
   D19        3.10758   0.00013   0.00661  -0.00293   0.00604   3.11362
   D20       -3.08406   0.00000  -0.00943  -0.00768  -0.01041  -3.09446
   D21        0.08019  -0.00008  -0.00927  -0.00896  -0.01086   0.06934
   D22        0.00329   0.00008  -0.00274   0.00620  -0.00116   0.00213
   D23       -3.11564   0.00000  -0.00258   0.00491  -0.00161  -3.11725
   D24       -0.00259   0.00037  -0.01437   0.03824  -0.00617  -0.00876
   D25       -3.02385   0.00020  -0.02947   0.00106  -0.02888  -3.05272
   D26       -3.11262  -0.00003  -0.01092   0.01554  -0.00778  -3.12040
   D27        0.14931  -0.00020  -0.02602  -0.02164  -0.03048   0.11882
   D28       -0.00510   0.00016  -0.00626   0.01784  -0.00270  -0.00780
   D29       -3.10099  -0.00015   0.00234  -0.00765   0.00029  -3.10070
   D30        3.11378   0.00023  -0.00642   0.01911  -0.00226   3.11152
   D31        0.01789  -0.00007   0.00217  -0.00638   0.00074   0.01863
   D32        0.00466  -0.00031   0.01244  -0.03381   0.00535   0.01001
   D33        3.01419   0.00018   0.03284   0.00855   0.03314   3.04734
   D34        3.09945   0.00001   0.00373  -0.00758   0.00243   3.10189
   D35       -0.17419   0.00051   0.02414   0.03478   0.03023  -0.14396
   D36        1.50170  -0.00116  -0.08650  -0.06534  -0.09963   1.40207
   D37       -2.90722  -0.00096  -0.07065  -0.05541  -0.08264  -2.98986
   D38       -0.40674   0.00024  -0.05107  -0.04414  -0.06029  -0.46703
   D39       -1.48889  -0.00160  -0.10773  -0.11305  -0.12983  -1.61872
   D40        0.38538  -0.00140  -0.09188  -0.10312  -0.11285   0.27253
   D41        2.88586  -0.00020  -0.07230  -0.09186  -0.09049   2.79536
   D42       -1.04127   0.00006  -0.00275   0.00360  -0.00205  -1.04332
   D43        1.06689  -0.00003  -0.00142   0.00369  -0.00116   1.06573
   D44        3.09828   0.00006  -0.00259   0.00220  -0.00226   3.09602
   D45       -3.12659   0.00004  -0.00134   0.00253  -0.00098  -3.12757
   D46       -1.01844  -0.00004  -0.00001   0.00262  -0.00009  -1.01853
   D47        1.01296   0.00004  -0.00117   0.00112  -0.00120   1.01176
   D48        1.07509  -0.00001   0.00058   0.00083   0.00148   1.07657
   D49       -3.09994  -0.00009   0.00190   0.00092   0.00237  -3.09756
   D50       -1.06854  -0.00001   0.00074  -0.00058   0.00126  -1.06728
   D51        1.77137   0.00000  -0.00264   0.01372  -0.00067   1.77070
   D52       -1.28817  -0.00004  -0.00453  -0.01494  -0.00799  -1.29616
   D53       -0.34540   0.00001  -0.00318   0.01236  -0.00086  -0.34626
   D54        2.87824  -0.00003  -0.00506  -0.01631  -0.00818   2.87006
   D55       -2.37113  -0.00003  -0.00171   0.01487   0.00085  -2.37029
   D56        0.85251  -0.00007  -0.00359  -0.01379  -0.00647   0.84603
   D57       -3.07447   0.00045  -0.01480   0.00391  -0.01322  -3.08769
   D58        0.05902  -0.00044  -0.04522  -0.02348  -0.04976   0.00925
   D59       -0.00373   0.00047  -0.01309   0.02869  -0.00680  -0.01053
   D60        3.12976  -0.00043  -0.04350   0.00130  -0.04334   3.08642
   D61        3.07778  -0.00024   0.00524   0.01408   0.00746   3.08524
   D62       -0.08549  -0.00002   0.00773   0.01176   0.00982  -0.07566
   D63       -0.00080  -0.00024   0.00389  -0.00780   0.00199   0.00120
   D64        3.11912  -0.00003   0.00638  -0.01013   0.00436   3.12347
   D65        0.00693  -0.00053   0.01768  -0.03946   0.00918   0.01611
   D66        3.09228  -0.00035   0.02514   0.01011   0.02625   3.11853
   D67       -3.12700   0.00031   0.04639  -0.01361   0.04386  -3.08314
   D68       -0.04165   0.00049   0.05385   0.03596   0.06093   0.01929
   D69        0.00523  -0.00009   0.00714  -0.01687   0.00373   0.00896
   D70        3.10834   0.00029   0.00089   0.00388   0.00212   3.11046
   D71       -3.11464  -0.00030   0.00464  -0.01454   0.00136  -3.11328
   D72       -0.01153   0.00008  -0.00161   0.00621  -0.00025  -0.01178
   D73       -0.00734   0.00037  -0.01496   0.03393  -0.00778  -0.01512
   D74       -3.08942   0.00008  -0.02386  -0.01877  -0.02642  -3.11584
   D75       -3.10971  -0.00002  -0.00868   0.01275  -0.00625  -3.11596
   D76        0.09140  -0.00031  -0.01757  -0.03996  -0.02489   0.06650
   D77       -0.99663   0.00117   0.10511   0.05425   0.11627  -0.88036
   D78       -2.87258   0.00131   0.09486   0.05010   0.10546  -2.76711
   D79        0.96816   0.00047   0.08961   0.04469   0.09910   1.06727
   D80        2.07577   0.00147   0.11482   0.11542   0.13758   2.21335
   D81        0.19983   0.00161   0.10457   0.11127   0.12678   0.32661
   D82       -2.24262   0.00076   0.09931   0.10586   0.12042  -2.12220
   D83       -1.06138   0.00005  -0.00092  -0.00062  -0.00102  -1.06240
   D84        3.09418   0.00006  -0.00054  -0.00092  -0.00076   3.09342
   D85        1.06846  -0.00004  -0.00023  -0.00051  -0.00046   1.06800
   D86        1.06822  -0.00001   0.00119  -0.00302   0.00084   1.06905
   D87       -1.05940   0.00000   0.00157  -0.00331   0.00110  -1.05831
   D88       -3.08512  -0.00011   0.00188  -0.00291   0.00139  -3.08373
   D89       -3.13851   0.00004   0.00012  -0.00135  -0.00021  -3.13872
   D90        1.01706   0.00005   0.00049  -0.00164   0.00005   1.01711
   D91       -1.00866  -0.00006   0.00081  -0.00124   0.00035  -1.00832
   D92        0.03830  -0.00008   0.00317   0.00453   0.00389   0.04219
   D93       -3.10386  -0.00011   0.00398   0.00463   0.00460  -3.09926
   D94        2.16716  -0.00006   0.00393   0.00453   0.00480   2.17196
   D95       -0.97501  -0.00010   0.00474   0.00463   0.00552  -0.96949
   D96       -2.09247   0.00007   0.00131   0.00471   0.00230  -2.09017
   D97        1.04855   0.00003   0.00212   0.00481   0.00301   1.05156
   D98       -3.14068  -0.00014  -0.00134   0.00459  -0.00063  -3.14131
   D99        0.02398   0.00003   0.00837   0.00074   0.00857   0.03255
   D100       0.00140  -0.00011  -0.00204   0.00451  -0.00124   0.00016
   D101      -3.11712   0.00007   0.00767   0.00065   0.00795  -3.10917
   D102      -3.14073   0.00010   0.00133  -0.00557   0.00041  -3.14032
   D103      -0.00254   0.00004  -0.00053  -0.00045  -0.00051  -0.00305
   D104       0.00042   0.00007   0.00196  -0.00550   0.00096   0.00139
   D105       3.13861   0.00001   0.00010  -0.00037   0.00004   3.13865
   D106      -0.00273   0.00010   0.00140  -0.00194   0.00109  -0.00164
   D107       3.08269   0.00018   0.00614   0.00429   0.00765   3.09034
   D108       3.11736  -0.00005  -0.00766   0.00176  -0.00748   3.10988
   D109      -0.08041   0.00003  -0.00291   0.00798  -0.00092  -0.08133
   D110      -0.00219  -0.00001  -0.00117   0.00455  -0.00032  -0.00250
   D111       3.13646  -0.00007  -0.00237   0.00491  -0.00141   3.13505
   D112      -3.14038   0.00005   0.00068  -0.00056   0.00061  -3.13978
   D113      -0.00174   0.00000  -0.00052  -0.00020  -0.00048  -0.00222
   D114       0.00297  -0.00005  -0.00013  -0.00160  -0.00046   0.00251
   D115      -3.07478  -0.00041  -0.00875  -0.01047  -0.01069  -3.08547
   D116      -3.13559   0.00000   0.00112  -0.00198   0.00067  -3.13492
   D117       0.06986  -0.00035  -0.00751  -0.01085  -0.00957   0.06029
   D118      -1.01492  -0.00016  -0.01517  -0.03341  -0.02112  -1.03604
   D119       0.90059  -0.00070  -0.02156  -0.03363  -0.02965   0.87094
   D120       3.01715  -0.00095  -0.03642  -0.04207  -0.04505   2.97210
   D121       2.05443   0.00013  -0.00696  -0.02412  -0.01091   2.04352
   D122      -2.31324  -0.00041  -0.01335  -0.02434  -0.01944  -2.33269
   D123      -0.19669  -0.00066  -0.02822  -0.03278  -0.03485  -0.23153
   D124      -1.63002  -0.00062  -0.03252   0.00369  -0.03282  -1.66284
   D125       2.70907   0.00049  -0.00674   0.01539  -0.00296   2.70612
   D126       0.59353   0.00023  -0.00776   0.01387  -0.00472   0.58881
   D127       1.36066   0.00141   0.06742   0.06561   0.07955   1.44021
   D128      -0.58343   0.00253   0.09320   0.07732   0.10941  -0.47402
   D129      -2.69897   0.00226   0.09217   0.07579   0.10764  -2.59133
         Item               Value     Threshold  Converged?
 Maximum Force            0.008059     0.000450     NO 
 RMS     Force            0.000775     0.000300     NO 
 Maximum Displacement     0.351347     0.001800     NO 
 RMS     Displacement     0.097637     0.001200     NO 
 Predicted change in Energy=-1.565735D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.944623   -3.280647    1.726066
      3          6           0       -1.727780   -2.614489    1.151015
      4          6           0       -1.547579   -1.763706    0.074893
      5          7           0       -0.455196   -2.726481    1.731670
      6          6           0        0.437767   -1.974342    1.033426
      7          7           0       -0.192162   -1.371984    0.001163
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.203844    4.171369    1.155342
     10          6           0       -1.165307    3.316233    0.486827
     11          6           0       -1.218034    2.032257   -0.024667
     12          7           0        0.175484    3.703839    0.334913
     13          6           0        0.883853    2.693139   -0.242788
     14          7           0        0.058307    1.652258   -0.490194
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.663930   -0.112563    1.008527
     17          6           0        4.511546   -0.209333    0.045415
     18          6           0        3.155641    0.029258    0.197447
     19          7           0        4.656671   -0.597951   -1.294234
     20          6           0        3.436992   -0.587234   -1.907472
     21          7           0        2.487111   -0.209749   -1.026690
     22          1           0       -4.279628   -3.157625    3.446942
     23          1           0       -3.623694   -1.585001    2.958157
     24          1           0       -2.608278   -2.743891    3.845929
     25          1           0       -3.762516   -3.209696    1.001088
     26          1           0       -2.749854   -4.352484    1.868117
     27          1           0       -2.282218   -1.441999   -0.644393
     28          1           0       -0.232178   -3.299806    2.539022
     29          1           0        1.489881   -1.918254    1.253919
     30          1           0       -2.129880    3.205433    3.133043
     31          1           0       -2.834631    4.832235    3.135419
     32          1           0       -1.082288    4.637025    3.003679
     33          1           0       -3.194604    3.779479    0.900924
     34          1           0       -2.162325    5.192849    0.753600
     35          1           0       -2.070386    1.371956   -0.044632
     36          1           0        0.554556    4.607564    0.599236
     37          1           0        1.930076    2.744464   -0.494585
     38          1           0        4.739050    1.262017    2.453631
     39          1           0        4.544543   -0.463973    2.866902
     40          1           0        6.103393    0.337017    3.087976
     41          1           0        6.190621   -1.077273    1.039636
     42          1           0        6.390475    0.622348    0.632699
     43          1           0        2.638044    0.374575    1.077043
     44          1           0        5.533858   -0.845471   -1.741470
     45          1           0        3.284225   -0.842988   -2.944280
     46          8           0       -0.789923   -0.103117   -2.972690
     47          1           0       -0.635837   -0.621660   -3.789385
     48          1           0       -1.641609    0.379998   -3.044719
     49         25           0        0.495624   -0.074467   -1.261087
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554101   0.000000
     3  C    2.539660   1.501718   0.000000
     4  C    3.627830   2.641820   1.383598   0.000000
     5  N    3.223674   2.550368   1.403272   2.205707   0.000000
     6  C    4.385542   3.691442   2.261240   2.214668   1.360382
     7  N    4.612094   3.767535   2.285629   1.412812   2.213256
     8  C    6.996060   7.605561   7.003981   6.542950   7.180775
     9  C    7.182421   7.510460   6.802538   6.068209   7.139345
    10  C    6.870240   6.944098   5.994246   5.110929   6.210337
    11  C    6.017602   5.854325   4.820199   3.811541   5.129544
    12  N    7.780210   7.775180   6.649038   5.738519   6.610424
    13  C    7.599925   7.363405   6.077354   5.086870   5.921470
    14  N    6.562082   6.185705   4.908035   3.816674   4.936975
    15  C    9.117421   8.941315   7.641248   7.459006   6.466400
    16  C    9.621421   9.201022   7.804955   7.456797   6.693221
    17  C    8.801943   8.237233   6.777633   6.255393   5.817905
    18  C    7.630416   7.106713   5.634402   5.034880   4.794380
    19  N    9.378518   8.608062   7.127894   6.459583   6.310144
    20  C    8.695376   7.821897   6.335533   5.491795   5.741851
    21  N    7.566302   6.819956   5.318879   4.461725   4.753909
    22  H    1.095021   2.181465   3.475372   4.558269   4.213589
    23  H    1.096106   2.203271   2.814267   3.557442   3.584219
    24  H    1.097388   2.212477   2.838059   4.038137   3.017641
    25  H    2.182455   1.095251   2.125300   2.802618   3.421346
    26  H    2.183082   1.098612   2.139976   3.370889   2.815664
    27  H    4.063169   3.072211   2.214865   1.077294   3.260917
    28  H    3.263152   2.831717   2.152451   3.187760   1.015015
    29  H    5.254418   4.663032   3.293733   3.261925   2.159815
    30  H    5.986720   6.686750   6.161299   5.863761   6.321077
    31  H    7.500763   8.235121   7.785671   7.384426   8.047758
    32  H    7.640520   8.233476   7.512222   7.054335   7.498831
    33  H    6.788255   7.112575   6.564827   5.841397   7.107884
    34  H    8.268422   8.564917   7.829514   7.016566   8.160067
    35  H    5.255914   5.054342   4.175967   3.181193   4.749871
    36  H    8.619315   8.702751   7.594180   6.729561   7.489341
    37  H    8.370764   8.062006   6.693750   5.722061   6.370005
    38  H    9.036799   8.955667   7.651405   7.371234   6.588591
    39  H    8.226743   8.082250   6.849162   6.826315   5.604024
    40  H    9.946146   9.839150   8.590138   8.486994   7.364759
    41  H    9.914187   9.422246   8.067001   7.828260   6.882273
    42  H   10.592896  10.177076   8.755103   8.307654   7.699714
    43  H    7.028478   6.704330   5.291540   4.805829   4.428681
    44  H   10.295050   9.478318   8.014192   7.368112   7.174236
    45  H    9.163433   8.157993   6.710429   5.771435   6.276569
    46  O    7.056362   6.067762   4.918487   3.552374   5.396766
    47  H    7.667566   6.543768   5.437946   4.131366   5.911425
    48  H    7.047522   6.152930   5.155440   3.786328   5.819937
    49  Mn   6.362850   5.571173   4.148913   2.968678   4.110210
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351005   0.000000
     8  C    6.868499   6.470374   0.000000
     9  C    6.690496   6.008973   1.553785   0.000000
    10  C    5.555070   4.812719   2.544165   1.502241   0.000000
    11  C    4.462518   3.555550   3.584536   2.634396   1.383113
    12  N    5.726994   5.100053   3.284271   2.559861   1.403936
    13  C    4.859331   4.212190   4.420887   3.697810   2.262662
    14  N    3.951916   3.074119   4.598259   3.764443   2.284866
    15  C    5.475279   6.165748   8.270310   8.485084   7.339979
    16  C    5.547939   6.074105   8.998784   8.959659   7.659458
    17  C    4.548307   4.845471   8.340809   8.094377   6.697098
    18  C    3.478522   3.634528   7.126660   6.840960   5.436777
    19  N    5.011148   5.078224   9.164443   8.707095   7.237986
    20  C    4.423608   4.174863   8.619580   7.990254   6.492371
    21  N    3.399658   3.096090   7.345962   6.779418   5.297493
    22  H    5.429460   5.636425   7.733415   7.954525   7.769950
    23  H    4.511279   4.534821   6.009990   6.196927   6.014419
    24  H    4.216724   4.743624   7.068486   7.431261   7.077488
    25  H    4.378301   4.138171   7.801565   7.545420   7.042564
    26  H    4.063643   4.348642   8.630114   8.571012   7.951602
    27  H    3.239874   2.188602   6.570629   5.895344   5.016764
    28  H    2.114828   3.187292   7.725978   7.849872   6.989579
    29  H    1.076433   2.167275   7.220295   7.122979   5.919316
    30  H    6.150713   5.875047   1.095507   2.202228   2.818713
    31  H    7.839417   7.436299   1.095441   2.180675   3.478498
    32  H    7.064180   6.776107   1.097380   2.211577   2.843577
    33  H    6.805743   6.030075   2.177682   1.095405   2.122292
    34  H    7.629378   6.895269   2.184826   1.098427   2.141705
    35  H    4.318652   3.325512   3.947543   3.048681   2.209486
    36  H    6.597246   6.055599   3.367218   2.847506   2.153625
    37  H    5.179666   4.657769   5.306807   4.674142   3.297193
    38  H    5.567049   6.104868   7.401344   7.638956   6.553590
    39  H    4.744308   5.610110   8.080538   8.364004   7.249628
    40  H    6.454678   7.216863   9.030573   9.351337   8.275004
    41  H    5.822379   6.473423   9.926757   9.900943   8.585928
    42  H    6.506775   6.907048   9.397407   9.312949   8.022976
    43  H    3.218778   3.495434   6.267014   6.153508   4.844294
    44  H    5.911391   6.008435  10.135555   9.666035   8.195358
    45  H    5.020402   4.587018   9.262513   8.489380   6.990704
    46  O    4.588864   3.288030   7.235641   6.108277   4.878639
    47  H    5.122683   3.889484   8.212156   7.062726   5.837236
    48  H    5.147619   3.801017   6.915934   5.686045   4.617375
    49  Mn   2.979541   1.936460   6.363885   5.581521   4.160618
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205760   0.000000
    13  C    2.214107   1.362733   0.000000
    14  N    1.410730   2.214389   1.351358   0.000000
    15  C    7.117423   6.453839   5.644297   6.095510   0.000000
    16  C    7.282113   6.718759   5.682155   6.064963   1.543115
    17  C    6.152863   5.847919   4.654842   4.856309   2.542189
    18  C    4.815639   4.733158   3.528611   3.563771   3.059465
    19  N    6.560636   6.421881   5.115757   5.182169   3.873707
    20  C    5.663564   5.837726   4.477783   4.294126   4.776533
    21  N    4.445080   4.744866   3.407594   3.107087   4.441944
    22  H    6.954157   8.752854   8.631749   7.579822  10.159014
    23  H    5.269629   7.020470   6.990458   5.994005   9.059660
    24  H    6.302846   7.851738   7.646821   6.725976   8.515622
    25  H    5.916471   7.984272   7.614422   6.360912   9.748666
    26  H    6.833302   8.707047   8.203691   7.035931   9.241287
    27  H    3.686055   5.786103   5.223472   3.882816   8.296488
    28  H    5.997942   7.353593   6.700700   5.812355   6.528453
    29  H    4.957229   5.846378   4.885933   4.223729   4.493269
    30  H    3.489834   3.659596   4.554258   4.508698   7.947660
    31  H    4.520996   4.263438   5.460324   5.623736   9.284420
    32  H    3.996764   3.094372   4.264264   4.734653   7.688475
    33  H    2.795771   3.418126   4.372874   4.128161   9.247767
    34  H    3.389208   2.803177   4.064547   4.360506   9.031369
    35  H    1.078378   3.259703   3.242270   2.192812   7.783983
    36  H    3.188030   1.015028   2.117183   3.188566   6.628095
    37  H    3.261695   2.164962   1.077320   2.167130   5.052550
    38  H    6.497851   5.592637   4.917451   5.543262   1.096953
    39  H    6.913728   6.547542   5.747885   5.989562   1.097330
    40  H    8.134228   7.352207   6.624869   7.146763   1.094445
    41  H    8.104942   7.716057   6.634938   6.884475   2.172247
    42  H    7.765912   6.943370   5.947902   6.512907   2.173051
    43  H    4.339471   4.207013   3.192942   3.277766   2.924898
    44  H    7.537690   7.329376   6.032442   6.147032   4.336703
    45  H    6.087816   6.410228   5.056090   4.759763   5.828786
    46  O    3.665234   5.134702   4.251228   3.156521   8.098972
    47  H    4.642772   6.031420   5.086817   4.066596   8.598217
    48  H    3.468442   5.076580   4.424861   3.321740   8.787209
    49  Mn   2.983897   4.114037   2.974441   1.940902   6.014325
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504971   0.000000
    18  C    2.639977   1.385105   0.000000
    19  N    2.559860   1.402407   2.207169   0.000000
    20  C    3.699678   2.260806   2.211314   1.365208   0.000000
    21  N    3.774087   2.290796   1.415122   2.220196   1.349277
    22  H   10.681416   9.876617   8.717722  10.434947   9.737705
    23  H    9.603598   8.749780   7.495781   9.360638   8.632681
    24  H    9.132588   8.459301   7.363731   9.154551   8.619633
    25  H    9.922206   8.852999   7.680986   9.108919   8.195727
    26  H    9.460846   8.556628   7.540933   8.885584   8.167573
    27  H    8.224404   6.939058   5.695929   7.020177   5.919067
    28  H    6.874957   6.186438   5.295560   6.774564   6.371198
    29  H    4.554495   3.675779   2.771947   4.273738   3.944268
    30  H    8.733049   8.081003   6.829535   8.951189   8.413156
    31  H   10.059833   9.430368   8.220927  10.258087   9.702302
    32  H    8.488267   7.970538   6.860503   8.877650   8.475623
    33  H    9.676425   8.719362   7.408418   9.253277   8.422194
    34  H    9.458470   8.615431   7.433219   9.177456   8.476026
    35  H    7.945602   6.769816   5.401185   7.120065   6.135130
    36  H    6.967986   6.258353   5.280906   6.892747   6.448097
    37  H    4.935951   3.959862   3.058311   4.386969   3.920110
    38  H    2.198454   2.831277   3.019477   4.184825   4.912668
    39  H    2.197744   2.833147   3.049314   4.164802   4.902705
    40  H    2.172408   3.477017   4.139941   4.708602   5.737459
    41  H    1.099562   2.135670   3.338382   2.833673   4.063011
    42  H    1.099640   2.137047   3.317431   2.865009   4.079047
    43  H    3.065613   2.217028   1.077423   3.262455   3.235850
    44  H    2.848957   2.154705   3.190684   1.015255   2.119219
    45  H    4.671316   3.293343   3.263096   2.160162   1.078757
    46  O    7.583034   6.101296   5.063080   5.720792   4.385872
    47  H    7.935125   6.432049   5.540202   5.851237   4.486727
    48  H    8.369129   6.910684   5.800713   6.609759   5.293492
    49  Mn   5.644819   4.225253   3.035419   4.193977   3.054896
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.630881   0.000000
    23  H    7.423763   1.772656   0.000000
    24  H    7.491813   1.767422   1.778267   0.000000
    25  H    7.222838   2.500464   2.547356   3.105215   0.000000
    26  H    7.277909   2.502116   3.100120   2.553303   1.755901
    27  H    4.940758   4.865393   3.846866   4.686601   2.832603
    28  H    5.445850   4.150468   3.823429   2.768194   3.851836
    29  H    3.019045   6.295446   5.400383   4.918851   5.414741
    30  H    7.091083   6.723723   5.020988   6.010950   6.954467
    31  H    8.430047   8.125449   6.467995   7.612735   8.371917
    32  H    7.244011   8.436590   6.721193   7.583927   8.530242
    33  H    7.204965   7.468795   5.761421   7.181308   7.012925
    34  H    7.346751   9.025933   7.275638   8.529549   8.557138
    35  H    4.923109   6.130983   4.491448   5.689112   4.994834
    36  H    5.439201   9.580028   7.833910   8.636459   8.939136
    37  H    3.052998   9.430308   7.842834   8.340189   8.372255
    38  H    4.398859  10.092396   8.848477   8.483455   9.715077
    39  H    4.411091   9.244361   8.245310   7.570955   8.945808
    40  H    5.505173  10.961228   9.916008   9.271445  10.689734
    41  H    4.328774  10.942993  10.012956   9.384749  10.179078
    42  H    4.322293  11.664445  10.514929  10.130842  10.858337
    43  H    2.188586   8.120779   6.825532   6.701899   7.336207
    44  H    3.193387  11.338879  10.319600  10.055714   9.976660
    45  H    2.171067  10.169422   9.116397   9.189230   8.415687
    46  O    3.812773   7.919579   6.738040   7.534830   5.854746
    47  H    4.189863   8.489568   7.442085   8.166541   6.278748
    48  H    4.633203   7.849559   6.619999   7.627198   5.809706
    49  Mn   2.009791   7.380680   6.087078   6.545353   5.751422
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.873282   0.000000
    28  H    2.810149   4.217611   0.000000
    29  H    4.927279   4.249605   2.554538   0.000000
    30  H    7.688076   5.990898   6.802372   6.548736   0.000000
    31  H    9.272125   7.345621   8.559121   8.234716   1.772898
    32  H    9.213119   7.190466   7.995742   7.255990   1.778663
    33  H    8.201347   5.521258   7.847013   7.384658   2.538803
    34  H    9.628121   6.781590   8.890354   8.009788   3.100424
    35  H    6.073673   2.884949   5.646206   5.018687   3.669168
    36  H    9.633881   6.796405   8.179745   6.624933   3.948715
    37  H    8.823309   5.940735   7.100093   4.999197   5.464011
    38  H    9.378120   8.136809   6.747639   4.702183   7.170820
    39  H    8.326243   7.738889   5.564758   3.748014   7.621240
    40  H   10.092545   9.349543   7.325797   5.452935   8.718751
    41  H    9.557483   8.646269   6.959896   4.780179   9.589299
    42  H   10.479544   9.006004   7.929495   5.554853   9.247730
    43  H    7.211126   5.520169   4.886372   2.570336   5.913882
    44  H    9.692685   7.915204   7.589041   5.145577   9.945028
    45  H    8.478552   6.052568   6.961871   4.690494   9.090440
    46  O    6.732894   3.072542   6.396004   5.133854   7.072621
    47  H    7.098975   3.643418   6.883614   5.624477   8.049771
    48  H    6.910900   3.080846   6.834150   5.793658   6.810744
    49  Mn   6.215020   3.157034   5.037195   3.273125   6.079424
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768098   0.000000
    33  H    2.496165   3.101426   0.000000
    34  H    2.501019   2.557005   1.756394   0.000000
    35  H    4.761336   4.574846   2.820303   3.904465   0.000000
    36  H    4.239020   2.908861   3.851356   2.783492   4.215927
    37  H    6.343354   4.989386   5.411197   4.929533   4.253226
    38  H    8.400710   6.751385   8.467076   8.122224   7.254090
    39  H    9.087031   7.596059   9.042475   9.024842   7.456873
    40  H   10.004874   8.374436  10.153151   9.866636   8.814476
    41  H   10.989530   9.455468  10.568336  10.448347   8.684388
    42  H   10.444584   8.808028  10.095205   9.698170   8.520966
    43  H    7.352402   5.976728   6.756048   6.809106   4.941886
    44  H   11.227288   9.815680  10.225383  10.095440   8.100664
    45  H   10.325275   9.191039   8.839006   8.931436   6.479645
    46  O    8.114649   7.633571   5.988483   6.619364   3.519794
    47  H    9.084744   8.602256   6.922161   7.535077   4.478349
    48  H    7.709722   7.417428   5.434737   6.153203   3.188785
    49  Mn   7.382113   6.547991   5.757168   6.234443   3.186897
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561180   0.000000
    38  H    5.669343   4.333585   0.000000
    39  H    6.839795   5.331895   1.785404   0.000000
    40  H    7.431082   6.003925   1.766197   1.766485   0.000000
    41  H    8.017266   5.925517   3.094951   2.534682   2.490688
    42  H    7.066896   5.066489   2.540113   3.095032   2.488416
    43  H    4.742091   2.930462   2.663977   2.746179   4.006732
    44  H    7.746479   5.237328   4.761523   4.728782   5.004618
    45  H    7.050966   4.550224   5.973692   5.958346   6.762265
    46  O    6.062738   4.652754   7.866263   7.917550   9.189298
    47  H    6.929778   5.363805   8.450615   8.436075   9.676485
    48  H    5.997822   4.985059   8.468920   8.598141   9.879111
    49  Mn   5.038421   3.254466   5.795859   5.795322   7.108497
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759048   0.000000
    43  H    3.837976   3.786763   0.000000
    44  H    2.866988   2.919754   4.221168   0.000000
    45  H    4.936963   4.958909   4.251005   2.551000   0.000000
    46  O    8.110224   8.067419   5.327240   6.485152   4.140882
    47  H    8.374219   8.394727   5.949193   6.504551   4.016227
    48  H    8.952620   8.837223   5.941749   7.395103   5.076379
    49  Mn   6.223498   6.230670   3.202882   5.119474   3.346649
                   46         47         48         49
    46  O    0.000000
    47  H    0.979602   0.000000
    48  H    0.981813   1.602942   0.000000
    49  Mn   2.140803   2.823458   2.820576   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.388775   -2.966737    1.821208
      2          6           0       -3.661607   -3.531644    0.569275
      3          6           0       -2.363090   -2.828706    0.295619
      4          6           0       -1.974771   -1.927044   -0.679347
      5          7           0       -1.240549   -2.956523    1.127926
      6          6           0       -0.233996   -2.164790    0.668960
      7          7           0       -0.641977   -1.520430   -0.446193
      8          6           0       -3.128469    3.911407    2.039414
      9          6           0       -2.954638    3.945107    0.495751
     10          6           0       -1.782424    3.131271    0.026376
     11          6           0       -1.701850    1.872171   -0.540347
     12          7           0       -0.447282    3.537298    0.179921
     13          6           0        0.385953    2.560935   -0.277762
     14          7           0       -0.349057    1.525541   -0.740244
     15          6           0        4.106628    0.063080    3.153766
     16          6           0        4.843494   -0.258097    1.836542
     17          6           0        3.923283   -0.319888    0.647285
     18          6           0        2.561771   -0.100565    0.518056
     19          7           0        4.356068   -0.644229   -0.646641
     20          6           0        3.293997   -0.615586   -1.503949
     21          7           0        2.172274   -0.287996   -0.829434
     22          1           0       -5.332909   -3.500844    1.970913
     23          1           0       -4.617506   -1.901413    1.701975
     24          1           0       -3.791956   -3.091546    2.733617
     25          1           0       -4.308524   -3.434090   -0.309109
     26          1           0       -3.481569   -4.607196    0.702405
     27          1           0       -2.546179   -1.578554   -1.523509
     28          1           0       -1.183064   -3.564950    1.938339
     29          1           0        0.746308   -2.109831    1.110197
     30          1           0       -3.283470    2.888547    2.399788
     31          1           0       -4.002682    4.507218    2.323585
     32          1           0       -2.258899    4.333756    2.558752
     33          1           0       -3.861597    3.556849    0.019733
     34          1           0       -2.847848    4.984560    0.157113
     35          1           0       -2.518271    1.206070   -0.769839
     36          1           0       -0.149583    4.430984    0.558052
     37          1           0        1.460640    2.633141   -0.299028
     38          1           0        3.608218    1.039325    3.110901
     39          1           0        3.362521   -0.705723    3.397449
     40          1           0        4.824076    0.097716    3.979526
     41          1           0        5.369383   -1.218549    1.936584
     42          1           0        5.619451    0.499910    1.656202
     43          1           0        1.863292    0.198742    1.281851
     44          1           0        5.312513   -0.862886   -0.907689
     45          1           0        3.369093   -0.823970   -2.559721
     46          8           0       -0.619535   -0.119354   -3.420688
     47          1           0       -0.286375   -0.597818   -4.207897
     48          1           0       -1.445415    0.359106   -3.650808
     49         25           0        0.273490   -0.159393   -1.475453
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2089003      0.1599579      0.1259189
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2129.7604353970 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52220.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977   -0.003103   -0.002236   -0.005614 Ang=  -0.78 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1099 S= 0.6661
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB3LYP) =  -1094.35155505     A.U. after  129 cycles
            NFock=128  Conv=0.64D-04     -V/T= 2.0509
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1294 S= 0.6745
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1294,   after     0.7580
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/long/gaussian/g09/l502.exe at Tue Apr 28 13:56:27 2020.
 Job cpu time:       0 days  3 hours 32 minutes 37.8 seconds.
 File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=      9 Scr=      1
